ChemFOnt: Showing chemical card for 2-(2-Phenylacetoxy)propionylglycine (CFc000040210)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:34 UTC

Chemfont ID

CFc000040210

Molecule Identification

Common Name

2-(2-Phenylacetoxy)propionylglycine

Definition

2-(2-Phenylacetoxy)propionylglycine 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
2-[(1-Hydroxypropylidene)amino]-2-[(2-phenylacetyl)oxy]acetate	Generator

Chemical Formula

C₁₃H₁₅NO₅

Average Molecular Weight

265.2619

Monoisotopic Molecular Weight

265.095022595

IUPAC Name

2-[(2-phenylacetyl)oxy]-2-propanamidoacetic acid

Traditional Name

[(2-phenylacetyl)oxy](propanamido)acetic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H15NO5/c1-2-10(15)14-12(13(17)18)19-11(16)8-9-6-4-3-5-7-9/h3-7,12H,2,8H2,1H3,(H,14,15)(H,17,18)

InChI Key

CFIIOIQADIQNGQ-UHFFFAOYSA-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
Dicarboxylic acid or derivatives
Benzenoid
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Carboxylic acid
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

Not Available

Functional Ontology

Not Available

Urine (PMID: 22279428)

Source

Exogenous

Exogenous (HMDB: HMDB0059732)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.16 g/L	ALOGPS
logP	1.35	ALOGPS
logP	1.36	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.32	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	65.15 m³·mol⁻¹	ChemAxon
Polarizability	25.74 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

HMDB0059732

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

124202120

PDB ID

Not Available

ChEBI ID

89911

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(2-Phenylacetoxy)propionylglycine (CFc000040210)

MOL for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)

3D MOL for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)

3D SDF for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)

3D-SDF for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)

PDB for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)

3D PDB for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)

SMILES for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)

INCHI for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)

Structure for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)

3D Structure for CFc000040210 (2-(2-Phenylacetoxy)propionylglycine)