ChemFOnt: Showing chemical card for Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo- (CFc000225122)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:13 UTC

Chemfont ID

CFc000225122

Molecule Identification

Common Name

Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-

Definition

4-(2-aminophenyl)-2-[(1-hydroxyethylidene)amino]-4-oxobutanoic acid 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. Based on a literature review very few articles have been published on 4-(2-aminophenyl)-2-[(1-hydroxyethylidene)amino]-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-(2-Aminophenyl)-2-[(1-hydroxyethylidene)amino]-4-oxobutanoate	Generator

Chemical Formula

C₁₂H₁₄N₂O₄

Average Molecular Weight

250.254

Monoisotopic Molecular Weight

250.095356939

IUPAC Name

4-(2-aminophenyl)-2-acetamido-4-oxobutanoic acid

Traditional Name

4-(2-aminophenyl)-2-acetamido-4-oxobutanoic acid

CAS Registry Number

Not Available

SMILES

CC(=O)NC(CC(=O)C1=CC=CC=C1N)C(O)=O

InChI Identifier

InChI=1S/C12H14N2O4/c1-7(15)14-10(12(17)18)6-11(16)8-4-2-3-5-9(8)13/h2-5,10H,6,13H2,1H3,(H,14,15)(H,17,18)

InChI Key

PPIMFXHQDQRWGJ-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

Alkyl-phenylketone
N-acyl-alpha-amino acid
Butyrophenone
Phenylketone
Benzoyl
Aniline or substituted anilines
Gamma-keto acid
Aryl alkyl ketone
Aryl ketone
Monocyclic benzene moiety
Keto acid
Benzenoid
Acetamide
Vinylogous amide
Amino acid
Carboxamide group
Secondary carboxylic acid amide
Ketone
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Primary amine
Amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.53 g/L	ALOGPS
logP	0.4	ALOGPS
logP	-0.057	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	3.78	ChemAxon
pKa (Strongest Basic)	2.33	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	109.49 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	64.49 m³·mol⁻¹	ChemAxon
Polarizability	24.65 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

HMDB0245586

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4401315

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5231549

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo- (CFc000225122)

MOL for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)

3D MOL for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)

3D SDF for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)

3D-SDF for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)

PDB for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)

3D PDB for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)

SMILES for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)

INCHI for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)

Structure for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)

3D Structure for CFc000225122 (Benzenebutanoic acid, alpha-(acetylamino)-2-amino-gamma-oxo-)