ChemFOnt: Showing chemical card for N-Phenylacetylglutamic acid (CFc000040246)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:38 UTC

Chemfont ID

CFc000040246

Molecule Identification

Common Name

N-Phenylacetylglutamic acid

Definition

N-Phenylacetylglutamic acid belongs to the family of N-acyl-alpha Amino Acids and Derivatives. These are compounds containing an alpha amino acid which bears an acyl group at his terminal nitrogen atom.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Phenylacetylglutamate	Generator
(2S)-2-[(1-Hydroxy-2-phenylethylidene)amino]pentanedioate	Generator

Chemical Formula

C₁₃H₁₅NO₅

Average Molecular Weight

265.2619

Monoisotopic Molecular Weight

265.095022595

IUPAC Name

(2S)-2-(2-phenylacetamido)pentanedioic acid

Traditional Name

(2S)-2-(2-phenylacetamido)pentanedioic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H15NO5/c15-11(8-9-4-2-1-3-5-9)14-10(13(18)19)6-7-12(16)17/h1-5,10H,6-8H2,(H,14,15)(H,16,17)(H,18,19)/t10-/m0/s1

InChI Key

PTSRBZOZSRJCKX-JTQLQIEISA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as glutamic acid and derivatives. Glutamic acid and derivatives are compounds containing glutamic acid or a derivative thereof resulting from reaction of glutamic acid 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

Glutamic acid and derivatives

Alternative Parents

Substituents

Glutamic acid or derivatives
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
N-acyl-l-alpha-amino acid
Phenylacetamide
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 2338430)
Feces (PMID: 29808030)

Source

Exogenous

Exogenous (HMDB: HMDB0059772)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.7 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.72	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.45 m³·mol⁻¹	ChemAxon
Polarizability	25.76 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0059772

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11579826

PDB ID

Not Available

ChEBI ID

89860

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-Phenylacetylglutamic acid (CFc000040246)

MOL for CFc000040246 (N-Phenylacetylglutamic acid)

3D MOL for CFc000040246 (N-Phenylacetylglutamic acid)

3D SDF for CFc000040246 (N-Phenylacetylglutamic acid)

3D-SDF for CFc000040246 (N-Phenylacetylglutamic acid)

PDB for CFc000040246 (N-Phenylacetylglutamic acid)

3D PDB for CFc000040246 (N-Phenylacetylglutamic acid)

SMILES for CFc000040246 (N-Phenylacetylglutamic acid)

INCHI for CFc000040246 (N-Phenylacetylglutamic acid)

Structure for CFc000040246 (N-Phenylacetylglutamic acid)

3D Structure for CFc000040246 (N-Phenylacetylglutamic acid)