ContaminantDB: 2-Phenylglycine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:37:21 UTC

Update Date

2016-11-09 01:17:31 UTC

Accession Number

CHEM022491

Identification

Common Name

2-Phenylglycine

Class

Small Molecule

Description

An amino acid with a structure in which a phenyl ring is bonded to the alpha-carbon of glycine.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-2-phenylacetic acid	ChEBI
alpha-Amino-alpha-toluic acid	ChEBI
alpha-Aminobenzeneacetic acid	ChEBI
alpha-Aminophenylacetic acid	ChEBI
Amino(phenyl)acetic acid	ChEBI
Amino-phenyl-acetic acid	ChEBI
DL-2-Phenylglycine	ChEBI
DL-alpha-Phenylglycine	ChEBI
DL-Phenylglycine	ChEBI
2-Amino-2-phenylacetate	Generator
a-Amino-a-toluate	Generator
a-Amino-a-toluic acid	Generator
alpha-Amino-alpha-toluate	Generator
Α-amino-α-toluate	Generator
Α-amino-α-toluic acid	Generator
a-Aminobenzeneacetate	Generator
a-Aminobenzeneacetic acid	Generator
alpha-Aminobenzeneacetate	Generator
Α-aminobenzeneacetate	Generator
Α-aminobenzeneacetic acid	Generator
a-Aminophenylacetate	Generator
a-Aminophenylacetic acid	Generator
alpha-Aminophenylacetate	Generator
Α-aminophenylacetate	Generator
Α-aminophenylacetic acid	Generator
Amino(phenyl)acetate	Generator
Amino-phenyl-acetate	Generator
DL-a-Phenylglycine	Generator
DL-Α-phenylglycine	Generator
2-Phenylglycine, (D)-isomer	HMDB
2-Phenylglycine, (DL)-isomer	HMDB
2-Phenylglycine, (L)-isomer	HMDB
D-Phenylglycine	HMDB
L-PHG Amino acid	HMDB
L-Phenylglycine	HMDB
(+/-)-a-phenylglycine	HMDB
(+/-)-alpha-phenylglycine	HMDB
2-Phenyl-glycine	HMDB
alpha-Amino-benzeneacetate	HMDB
alpha-Amino-benzeneacetic acid	HMDB
alpha-Phenylgycine	HMDB
Aminophenylacetic acid	HMDB
DL-2-Phenyl-glycine	HMDB
DL-a-Aminophenylacetate	HMDB
DL-a-Aminophenylacetic acid	HMDB
DL-alpha-Aminophenylacetate	HMDB
DL-alpha-Aminophenylacetic acid	HMDB
DL-alpha-Phenylaminoacetate	HMDB
DL-alpha-Phenylaminoacetic acid	HMDB
a-Phenylglycine	HMDB
Α-phenylglycine	HMDB
2-Phenylglycine	ChEBI

Chemical Formula

C₈H₉NO₂

Average Molecular Mass

151.163 g/mol

Monoisotopic Mass

151.063 g/mol

CAS Registry Number

2835-06-5

IUPAC Name

2-amino-2-phenylacetic acid

Traditional Name

(+/-)-α-phenylglycine

SMILES

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

InChI Identifier

InChI=1S/C8H9NO2/c9-7(8(10)11)6-4-2-1-3-5-6/h1-5,7H,9H2,(H,10,11)

InChI Key

ZGUNAGUHMKGQNY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Alpha amino acids

Alternative Parents

Substituents

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

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

non-proteinogenic alpha-amino acid (CHEBI:55484 )

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	7.65 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-1.5	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Acidic)	2.23	ChemAxon
pKa (Strongest Basic)	8.64	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	2	ChemAxon
Refractivity	40.36 m³·mol⁻¹	ChemAxon
Polarizability	15.18 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-MS (1 TMS)	splash10-0a4i-4900000000-4255b20d77dfc7511860	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-004i-1900000000-3571e0e48ff4beba6a5e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-004i-0900000000-75eb2bf8dd6d3575536f	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-0a4i-4900000000-4255b20d77dfc7511860	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-004i-1900000000-3571e0e48ff4beba6a5e	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9800000000-58c48ae51acc717c1930	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00b9-7900000000-460333cd7895c5407da6	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 (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)	splash10-001i-0900000000-ea6e7d2a2146ec7f47b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-004i-9000000000-1ae3b98cb7952290571c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-004i-9000000000-745a972e5abcea06d0ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-977fbf01f8ff42a9231c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-c3f64210f913886692d3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-000i-0900000000-04069023db5873b4f33e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-000i-0900000000-414e87d5deb5c1f31fbc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0900000000-25b921efdc005d4819f7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-b2560a30a952ffe14e38	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0900000000-2b98b92efb70b302e8fb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0a4i-0900000000-db6b6c60d615199bc91a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-000i-0900000000-05ebbfa66074b9020bbb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-9100000000-27515443765f9a2fdbb3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-000i-0900000000-ae424cdba1a927209aeb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0570-5900000000-0a72ab0aea3a129b60e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9000000000-585408622b96e7bba4ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-052r-2900000000-b367ccf79396e1db6315	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-004i-9000000000-aac2a13eeb7dfaf7356f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-004i-9300000000-fd4a6d143eb6f2f03d79	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0pb9-0900000000-47dcc609b317b1089dd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-080013be9eb2adefb917	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9600000000-676402cb8f38f4574e49	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0900000000-37d07671d220649ab939	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-2900000000-f5b2973e83cd73f4c3fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9100000000-02f46a98c0b5bed99b97	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
2D NMR	[1H,13C] 2D NMR Spectrum	Not Available	Spectrum