ChemFOnt: Showing chemical card for (2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid (CFc000237171)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:18 UTC

Chemfont ID

CFc000237171

Molecule Identification

Common Name

(2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid

Definition

4-(2-aminophenyl)-2-[(hydroxymethylidene)amino]-4-oxobutanoic acid belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Based on a literature review very few articles have been published on 4-(2-aminophenyl)-2-[(hydroxymethylidene)amino]-4-oxobutanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

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

Chemical Formula

C₁₁H₁₂N₂O₄

Average Molecular Weight

236.227

Monoisotopic Molecular Weight

236.079706874

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

NC1=CC=CC=C1C(=O)CC(NC=O)C(O)=O

InChI Identifier

InChI=1S/C11H12N2O4/c12-8-4-2-1-3-7(8)10(15)5-9(11(16)17)13-6-14/h1-4,6,9H,5,12H2,(H,13,14)(H,16,17)

InChI Key

HIRMAYRDONPZSJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Alkyl-phenylketones

Alternative Parents

Substituents

Alkyl-phenylketone
N-formyl-alpha-amino acid
N-formyl-alpha amino acid or derivatives
Butyrophenone
Alpha-amino acid or derivatives
Benzoyl
Aniline or substituted anilines
Aryl alkyl ketone
Gamma-keto acid
Monocyclic benzene moiety
Benzenoid
Keto acid
Vinylogous amide
Amino acid or derivatives
Carboxamide group
Amino acid
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxide
Organic nitrogen compound
Amine
Hydrocarbon derivative
Organonitrogen compound
Primary amine
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	0.98 g/L	ALOGPS
logP	0.04	ALOGPS
logP	-0.13	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	3.71	ChemAxon
pKa (Strongest Basic)	2.29	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	60 m³·mol⁻¹	ChemAxon
Polarizability	22.9 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

HMDB0257647

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8418671

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for (2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid (CFc000237171)

MOL for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)

3D MOL for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)

3D SDF for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)

3D-SDF for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)

PDB for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)

3D PDB for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)

SMILES for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)

INCHI for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)

Structure for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)

3D Structure for CFc000237171 ((2S)-4-(2-Aminophenyl)-2-formamido-4-oxobutanoic acid)