ChemFOnt: Showing chemical card for 2-((3-Carboxypropyl)carbamoyl)benzoic acid (CFc000225674)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:16 UTC

Chemfont ID

CFc000225674

Molecule Identification

Common Name

2-((3-Carboxypropyl)carbamoyl)benzoic acid

Definition

2-((3-Carboxypropyl)carbamoyl)benzoic acid, also known as N-phthaloyl gaba or N-phthaloyl-4-aminobutyric acid, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on 2-((3-Carboxypropyl)carbamoyl)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-((3-Carboxypropyl)carbamoyl)benzoate	Generator
N-Phthaloyl gaba	HMDB
N-Phthaloyl-4-aminobutyric acid	HMDB
p-GABA	HMDB

Chemical Formula

C₁₂H₁₃NO₅

Average Molecular Weight

251.238

Monoisotopic Molecular Weight

251.079372523

IUPAC Name

2-[(3-carboxypropyl)carbamoyl]benzoic acid

Traditional Name

2-[(3-carboxypropyl)carbamoyl]benzoic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CCCNC(=O)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C12H13NO5/c14-10(15)6-3-7-13-11(16)8-4-1-2-5-9(8)12(17)18/h1-2,4-5H,3,6-7H2,(H,13,16)(H,14,15)(H,17,18)

InChI Key

LENIZMSGCFPTBO-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Benzamide
Benzoic acid or derivatives
Benzoic acid
Benzoyl
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid
Organooxygen compound
Organonitrogen compound
Organic oxide
Carbonyl group
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.62 g/L	ALOGPS
logP	0.76	ALOGPS
logP	0.71	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	3.31	ChemAxon
pKa (Strongest Basic)	-1.3	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	6	ChemAxon
Refractivity	62.83 m³·mol⁻¹	ChemAxon
Polarizability	24.82 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

HMDB0246138

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

144723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

165076

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-((3-Carboxypropyl)carbamoyl)benzoic acid (CFc000225674)

MOL for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)

3D MOL for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)

3D SDF for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)

3D-SDF for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)

PDB for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)

3D PDB for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)

SMILES for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)

INCHI for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)

Structure for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)

3D Structure for CFc000225674 (2-((3-Carboxypropyl)carbamoyl)benzoic acid)