ChemFOnt: Showing chemical card for 4-Anilino-4-oxobutanoic acid (CFc000041188)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:04 UTC

Chemfont ID

CFc000041188

Molecule Identification

Common Name

4-Anilino-4-oxobutanoic acid

Definition

819

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-Anilino-4-oxobutanoate	Generator
N-Phenyl-succinamic acid	HMDB
N-Phenyl-succinamate	HMDB
Succinanilate	HMDB

Chemical Formula

C₁₀H₁₁NO₃

Average Molecular Weight

193.1992

Monoisotopic Molecular Weight

193.073893223

IUPAC Name

3-(phenyl-C-hydroxycarbonimidoyl)propanoic acid

Traditional Name

3-(phenyl-C-hydroxycarbonimidoyl)propanoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCC(O)=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C10H11NO3/c12-9(6-7-10(13)14)11-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,11,12)(H,13,14)

InChI Key

KTFGFGGLCMGYTP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anilides. These are organic heterocyclic compounds derived from oxoacids RkE(=O)l(OH)m (l not 0) by replacing an OH group by the NHPh group or derivative formed by ring substitution.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Anilides

Alternative Parents

Substituents

Anilide
N-arylamide
Fatty amide
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organic oxygen compound
Carbonyl group
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
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 (HMDB: HMDB0060758)

Organ

Kidney (HMDB: HMDB0060758)
Liver (HMDB: HMDB0060758)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0060758)

Cellular substructure

Cytoplasm (HMDB: HMDB0060758)

Source

Endogenous

Endogenous (HMDB: HMDB0060758)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.38 g/L	ALOGPS
logP	0.95	ALOGPS
logP	1.76	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	1.44	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	69.89 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	52.57 m³·mol⁻¹	ChemAxon
Polarizability	19.71 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

HMDB0060758

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

7598

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-Anilino-4-oxobutanoic acid (CFc000041188)

MOL for CFc000041188 (4-Anilino-4-oxobutanoic acid)

3D MOL for CFc000041188 (4-Anilino-4-oxobutanoic acid)

3D SDF for CFc000041188 (4-Anilino-4-oxobutanoic acid)

3D-SDF for CFc000041188 (4-Anilino-4-oxobutanoic acid)

PDB for CFc000041188 (4-Anilino-4-oxobutanoic acid)

3D PDB for CFc000041188 (4-Anilino-4-oxobutanoic acid)

SMILES for CFc000041188 (4-Anilino-4-oxobutanoic acid)

INCHI for CFc000041188 (4-Anilino-4-oxobutanoic acid)

Structure for CFc000041188 (4-Anilino-4-oxobutanoic acid)

3D Structure for CFc000041188 (4-Anilino-4-oxobutanoic acid)