ChemFOnt: Showing chemical card for 2-(Malonylamino)benzoic acid (CFc000020389)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:11:45 UTC

Chemfont ID

CFc000020389

Molecule Identification

Common Name

2-(Malonylamino)benzoic acid

Definition

2-(Malonylamino)benzoic acid is found in nuts. 2-(Malonylamino)benzoic acid is isolated from the leaves of the peanut (Arachis hypogaea).

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(Malonylamino)benzoate	Generator
2-[(2-Carboxyacetyl)amino]benzenecarboxylic acid	HMDB
2-[(Carboxyacetyl)amino]benzoic acid, 9ci	HMDB
N-Malonylanthranilic acid	HMDB
N-Malonylanthranilate	Generator

Chemical Formula

C₁₀H₉NO₅

Average Molecular Weight

223.1822

Monoisotopic Molecular Weight

223.048072403

IUPAC Name

2-(2-carboxyacetamido)benzoic acid

Traditional Name

N-malonylanthranilic acid

CAS Registry Number

53947-84-5

SMILES

OC(=O)CC(=O)NC1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C10H9NO5/c12-8(5-9(13)14)11-7-4-2-1-3-6(7)10(15)16/h1-4H,5H2,(H,11,12)(H,13,14)(H,15,16)

InChI Key

ZDSSCYCDBASEJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
Benzoic acid
Anilide
Benzoyl
N-arylamide
Dicarboxylic acid or derivatives
1,3-dicarbonyl compound
Vinylogous amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carboxylic acid
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dicarboxylic acid monoamide (CHEBI:52430 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0039495)
Cytoplasm (HMDB: HMDB0039495)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0039495)

Source

Exogenous

Exogenous (HMDB: HMDB0039495)

Food

Food (HMDB: HMDB0039495)

Nut

Nuts (FooDB: FOOD00869)

Endogenous

Plant

Plant (HMDB: HMDB0039495)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0039495)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	1.34 g/L	ALOGPS
logP	0.26	ALOGPS
logP	1.41	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	3.19	ChemAxon
pKa (Strongest Basic)	-7.9	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	4	ChemAxon
Refractivity	54.52 m³·mol⁻¹	ChemAxon
Polarizability	20.38 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