ContaminantDB: Cuprate(3-), [2-[2-[[2-[3-[[4-[[2-[2-( ethenylsulfonyl)ethoxy]ethyl]amino]-6-f luoro-1,3,5-triazin-2-yl]amino]-2-( hydroxy-.kappa.O)-5-s ulfophenyl]diazenyl-. kappa.N2]phenylmethyl]diazenyl-. kappa.N1]-4-sulfobenzoato(5-)-.kappa.O]- , sodium (1:3)

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:59:43 UTC

Update Date

2016-11-09 01:13:56 UTC

Accession Number

CHEM009185

Identification

Common Name

Cuprate(3-), [2-[2-[[2-[3-[[4-[[2-[2-( ethenylsulfonyl)ethoxy]ethyl]amino]-6-f luoro-1,3,5-triazin-2-yl]amino]-2-( hydroxy-.kappa.O)-5-s ulfophenyl]diazenyl-. kappa.N2]phenylmethyl]diazenyl-. kappa.N1]-4-sulfobenzoato(5-)-.kappa.O]- , sodium (1:3)

Class

Small Molecule

Description

Phenylalanine is an essential aromatic amino acid that is a precursor oL-Phenylalanine melanin, , (norepinephrine), and .

Contaminant Sources

HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(S)-2-Amino-3-phenylpropionic acid	ChEBI
(S)-alpha-Amino-beta-phenylpropionic acid	ChEBI
3-Phenyl-L-alanine	ChEBI
beta-Phenyl-L-alanine	ChEBI
F	ChEBI
Phe	ChEBI
PHENYLALANINE	ChEBI
(S)-2-Amino-3-phenylpropionate	Generator
(S)-a-Amino-b-phenylpropionate	Generator
(S)-a-Amino-b-phenylpropionic acid	Generator
(S)-alpha-Amino-beta-phenylpropionate	Generator
(S)-Α-amino-β-phenylpropionate	Generator
(S)-Α-amino-β-phenylpropionic acid	Generator
b-Phenyl-L-alanine	Generator
Β-phenyl-L-alanine	Generator
(-)-beta-Phenylalanine	HMDB
(L)-Phenylalanine	HMDB
(S)-(-)-Phenylalanine	HMDB
(S)-2-Amino-3-phenylpropanoate	HMDB
(S)-2-Amino-3-phenylpropanoic acid	HMDB
(S)-alpha-Amino-benzenepropanoate	HMDB
(S)-alpha-Amino-benzenepropanoic acid	HMDB
(S)-alpha-Aminobenzenepropanoate	HMDB
(S)-alpha-Aminobenzenepropanoic acid	HMDB
(S)-alpha-Aminohydrocinnamate	HMDB
(S)-alpha-Aminohydrocinnamic acid	HMDB
(S)-Phenylalanine	HMDB
alpha-Aminohydrocinnamate	HMDB
alpha-Aminohydrocinnamic acid	HMDB
beta-Phenyl-alpha-alanine	HMDB
beta-Phenylalanine	HMDB
L-2-Amino-3-phenylpropionate	HMDB
L-2-Amino-3-phenylpropionic acid	HMDB
Phenyl-alanine	HMDB
Phenylalamine	HMDB
L-Isomer phenylalanine	HMDB
Phenylalanine, L isomer	HMDB
Phenylalanine, L-isomer	HMDB
Endorphenyl	HMDB
(6S)-Tetrahydrofolate	HMDB
(6S)-Tetrahydrofolic acid	HMDB
(6S)-THFA	HMDB
5,6,7,8-Tetrahydrofolate	HMDB
Tetrahydrofolate	HMDB
THF	HMDB
5,6,7,8-Tetrahydrofolic acid	HMDB

Chemical Formula

C₉H₁₁NO₂

Average Molecular Mass

165.189 g/mol

Monoisotopic Mass

165.079 g/mol

CAS Registry Number

106404-06-2

IUPAC Name

(2S)-2-amino-3-phenylpropanoic acid

Traditional Name

L-phenylalanine

SMILES

NC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C9H11NO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8H,6,10H2,(H,11,12)

InChI Key

COLNVLDHVKWLRT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylalanine and derivatives. Phenylalanine and derivatives are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Phenylalanine and derivatives

Alternative Parents

Substituents

Phenylalanine or derivatives
3-phenylpropanoic-acid
Alpha-amino acid
Amphetamine or derivatives
L-alpha-amino acid
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Primary amine
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Primary aliphatic amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

proteinogenic amino acid (CHEBI:17295 )
L-alpha-amino acid (CHEBI:17295 )
phenylalanine (CHEBI:17295 )
erythrose 4-phosphate/phosphoenolpyruvate family amino acid (CHEBI:17295 )
Common amino acids (C00079 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	4.14 g/L	ALOGPS
logP	-1.4	ALOGPS
logP	-1.2	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	2.47	ChemAxon
pKa (Strongest Basic)	9.45	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	63.32 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	45.12 m³·mol⁻¹	ChemAxon
Polarizability	17.03 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-0fr6-1930000000-a37fbccaf826443ef70c	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (Non-derivatized)	splash10-014l-1940000000-537e2725d621246630c1	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) (2 TMS)	splash10-00di-9630000000-ead0919f9a19d2352d80	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (1 TMS)	splash10-00di-2900000000-cb2d6dc4bf9515150328	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-014l-2960000000-f77489792f0652dd5613	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014l-0970000000-792b341dd28b9e30bac2	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fr6-1930000000-a37fbccaf826443ef70c	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-014l-1940000000-537e2725d621246630c1	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-QQ (Non-derivatized)	splash10-0ul9-3659000000-b85be4e71798e2fdc47b	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-00di-9630000000-ead0919f9a19d2352d80	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00di-2900000000-cb2d6dc4bf9515150328	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-014l-2960000000-f77489792f0652dd5613	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-006x-9600000000-df38fcb743d8f44fb876	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00di-7900000000-f21569d2ec75b88e1bda	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-014i-0900000000-0f3b994108b8a9fd2a56	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0gb9-2900000000-c14d44c8a67621757f3d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9300000000-08c642dab7f49c00da43	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-014i-0900000000-7dce1e473976f7d2143e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0f6x-9600000000-711557391093b0d8500a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00di-0900000000-0c25a5c116eac7bb059b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00di-0900000000-2804f79084ac4e67e155	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-014i-0900000000-8a71bb1f8424064d7caf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-0f6x-9800000000-e027ff6bb67ce55e80a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-014i-0900000000-9f6185e9c7d54189f369	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Positive	splash10-00di-0900000000-df5f72fe2bba91742427	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0ir3-0988735721-bac229222fe7b52812a8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0002-0900000000-453477dec847a3672ffe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-0a4i-0010963000-079a66bf710f6778bceb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT (LTQ Orbitrap XL, Thermo Scientfic) , Negative	splash10-00di-0000009000-62dbe98de4ecde484fb3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Negative	splash10-03di-0900000000-80558c17dc1845663c85	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Negative	splash10-0002-3900000000-e1ee31d41e48824e84b7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Negative	splash10-0f6x-9500000000-cc11290a37615f24e16e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Negative	splash10-0006-9000000000-1a6020bce0e1a9a14832	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Negative	splash10-0006-9000000000-38c044a112152626962e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-014i-0900000000-9b908abfcb63153d60b3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-00di-1900000000-3ba5964e151bb1d56188	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-00di-2900000000-20a7d24da0281f5b3b78	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-0udi-5900000000-1800642a835b49f3398a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0fb9-9300000000-f262384c85fb843f8a11	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-00dl-9300000000-4782928378caea601f9b	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,1H] 2D NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum