ChemFOnt: Showing chemical card for 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid (CFc000013947)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:02:29 UTC

Chemfont ID

CFc000013947

Molecule Identification

Common Name

2-[Methyl(3-phenylpropanoyl)amino]benzoic acid

Definition

2-[Methyl(3-phenylpropanoyl)amino]benzoic acid is produced by the marine Streptomyces sp. B7747.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[Methyl(3-phenylpropanoyl)amino]benzoate	Generator
2-(Methyl-(3-phenylpropanoyl)amino)benzoic acid	HMDB
2-(N-Methyl-3-phenylpropanamido)benzoate	Generator
Methyl N-(3-phenylpropanoyl)anthranilic acid	Generator

Chemical Formula

C₁₇H₁₇NO₃

Average Molecular Weight

283.3218

Monoisotopic Molecular Weight

283.120843415

IUPAC Name

2-(N-methyl-3-phenylpropanamido)benzoic acid

Traditional Name

2-(N-methyl-3-phenylpropanamido)benzoic acid

CAS Registry Number

None

SMILES

CN(C(=O)CCC1=CC=CC=C1)C1=CC=CC=C1C(O)=O

InChI Identifier

InChI=1S/C17H17NO3/c1-18(15-10-6-5-9-14(15)17(20)21)16(19)12-11-13-7-3-2-4-8-13/h2-10H,11-12H2,1H3,(H,20,21)

InChI Key

APLMLPAZZRMWPT-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
Vinylogous amide
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Membrane (HMDB: HMDB0032845)
Cell membrane (HMDB: HMDB0032845)

Source

Exogenous

Exogenous (HMDB: HMDB0032845)

Food

Food (HMDB: HMDB0032845)

Process

Not Available

Role

Biological role

Nutrient (HMDB: HMDB0032845)

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.068 g/L	ALOGPS
logP	2.88	ALOGPS
logP	3.01	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	3.53	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	80.62 m³·mol⁻¹	ChemAxon
Polarizability	30.22 Å³	ChemAxon
Number of Rings	2	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

HMDB0032845

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB010822

KNApSAcK ID

Not Available

Chemspider ID

8716332

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10540941

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[Methyl(3-phenylpropanoyl)amino]benzoic acid (CFc000013947)

MOL for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D MOL for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D SDF for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D-SDF for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

PDB for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D PDB for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

SMILES for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

INCHI for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

Structure for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)

3D Structure for CFc000013947 (2-[Methyl(3-phenylpropanoyl)amino]benzoic acid)