ContaminantDB: Alpha-N-Phenylacetyl-L-glutamine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:11:25 UTC

Update Date

2016-11-09 01:17:21 UTC

Accession Number

CHEM021744

Identification

Common Name

Alpha-N-Phenylacetyl-L-glutamine

Class

Small Molecule

Description

An a N(2)-phenylacetylglutamine having L-configuration.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
alpha-N-Phenylacetyl-L-glutamine	ChEBI
Phenylacetyl-L-glutamine	ChEBI
N2-(2-Phenylacetyl)-L-glutamine	Kegg
a-N-Phenylacetyl-L-glutamine	Generator
Α-N-phenylacetyl-L-glutamine	Generator
Phenylacetylglutamine	ChEBI
N(2)-(Phenylacetyl)-L-glutamine	HMDB
N(2)-(2-Phenylacetyl)-L-glutamine	Generator, HMDB
N-Phenylacetylglutamine	HMDB
N2-(Phenylacetyl)-L-glutamine	HMDB
α-N-Phenylacetylglutamine	HMDB
alpha-N-Phenylacetylglutamine	Generator, HMDB

Chemical Formula

C₁₃H₁₆N₂O₄

Average Molecular Mass

264.277 g/mol

Monoisotopic Mass

264.111 g/mol

CAS Registry Number

28047-15-6

IUPAC Name

(2S)-4-carbamoyl-2-(2-phenylacetamido)butanoic acid

Traditional Name

phenylacetylglutamine

SMILES

NC(=O)CC[C@H](NC(=O)CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C13H16N2O4/c14-11(16)7-6-10(13(18)19)15-12(17)8-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H2,14,16)(H,15,17)(H,18,19)/t10-/m0/s1

InChI Key

JFLIEFSWGNOPJJ-JTQLQIEISA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Monocyclic benzene moiety
Benzenoid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

N(2)-phenylacetylglutamine (CHEBI:17884 )

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	0.39 g/L	ALOGPS
logP	-0.35	ALOGPS
logP	-0.086	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	3.9	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.49 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	67.28 m³·mol⁻¹	ChemAxon
Polarizability	26.55 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-9520000000-5d0fcec2811fdda6e493	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-006x-9210000000-b1470e0601bcb76fcdda	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , negative	splash10-0002-0900000000-16da6849ac342b179bb0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-00di-0190000000-0e5d477fb2aa8bfecaba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Linear Ion Trap , positive	splash10-001l-0090000000-b74aefa0573c8e2d497c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001i-9300000000-309b6dbe599b4262ff80	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0019-1790000000-34a22833325f47aff746	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-001i-3900000000-2056d9abb5c0fdd85256	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-014r-0090000000-9a963271774da671d529	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001r-2950000000-506c649376dd55c452c1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 0V, Positive	splash10-014i-0090000000-3cd0e6901a93d015f159	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001l-9200000000-25c13edfa9d657619b43	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-1910000000-7f99e9784ad6de2851d8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-5900000000-a9229c68d62fec012834	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-001l-9000000000-0f312f25ec486fde9a50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-002b-0900000000-fc88effe954753003aa1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-004i-3900000000-cd91c7242291d95e088e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0910000000-c889b0e15c63f54c93e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-0002-0900000000-be097e5cfb29710afc22	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-054o-9500000000-09820d1b2dd8e5f5d551	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0910000000-bd099f1990927d0cc710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kb-1590000000-43b5b1154ff8c459a8e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-5950000000-d9a6090fc4170f3cbec0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-74c33c21f286a44eb712	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0290000000-c95723e9e5991b3a938f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-02td-5980000000-c54142cded19fc0b1975	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-744617f4104fc833e5d6	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