ChemFOnt: Showing chemical card for 2-methyl-3-phenylpropanoic acid (CFc000114026)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 21:34:57 UTC

Chemfont ID

CFc000114026

Molecule Identification

Common Name

2-methyl-3-phenylpropanoic acid

Definition

2-methyl-3-phenylpropanoic acid is a predicted metabolite generated by BioTransformer¹ that is produced by the metabolism of 2-methyl-3-phenylpropanal. It is generated by Aldehyde oxidase (Q06278) enzyme via an aldehyde-oxidation reaction. This aldehyde-oxidation occurs in humans.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methyl-3-phenylpropanoate	Generator
alpha-Methylhydrocinnamate	MeSH
alpha-Methylhydrocinnamic acid	MeSH
2-Phenylbutyric acid	MeSH, HMDB

Chemical Formula

C₁₀H₁₂O₂

Average Molecular Weight

164.204

Monoisotopic Molecular Weight

164.083729626

IUPAC Name

2-methyl-3-phenylpropanoic acid

Traditional Name

2-methyl-3-phenylpropanoic acid

CAS Registry Number

None

SMILES

CC(CC1=CC=CC=C1)C(O)=O

InChI Identifier

InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)

InChI Key

MCIIDRLDHRQKPH-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Phenylpropane
Benzenoid
Monocyclic benzene moiety
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Endogenous (HMDB: HMDB0133617)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.86 g/L	ALOGPS
logP	2.28	ALOGPS
logP	2.6	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	4.76	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	37.3 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	46.54 m³·mol⁻¹	ChemAxon
Polarizability	17.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0133617

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB090658

KNApSAcK ID

Not Available

Chemspider ID

90227

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

99862

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-phenylpropanoic acid (CFc000114026)

MOL for CFc000114026 (2-methyl-3-phenylpropanoic acid)

3D MOL for CFc000114026 (2-methyl-3-phenylpropanoic acid)

3D SDF for CFc000114026 (2-methyl-3-phenylpropanoic acid)

3D-SDF for CFc000114026 (2-methyl-3-phenylpropanoic acid)

PDB for CFc000114026 (2-methyl-3-phenylpropanoic acid)

3D PDB for CFc000114026 (2-methyl-3-phenylpropanoic acid)

SMILES for CFc000114026 (2-methyl-3-phenylpropanoic acid)

INCHI for CFc000114026 (2-methyl-3-phenylpropanoic acid)

Structure for CFc000114026 (2-methyl-3-phenylpropanoic acid)

3D Structure for CFc000114026 (2-methyl-3-phenylpropanoic acid)