ChemFOnt: Showing chemical card for 2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid (CFc000237367)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:10:40 UTC

Chemfont ID

CFc000237367

Molecule Identification

Common Name

2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid

Definition

3-[4-(1-carboxyethyl)phenyl]-2,2-dimethylpropanoic acid 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. Based on a literature review very few articles have been published on 3-[4-(1-carboxyethyl)phenyl]-2,2-dimethylpropanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-[4-(1-Carboxyethyl)phenyl]-2,2-dimethylpropanoate	Generator
2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionate	Generator

Chemical Formula

C₁₄H₁₈O₄

Average Molecular Weight

250.294

Monoisotopic Molecular Weight

250.12050906

IUPAC Name

3-[4-(1-carboxyethyl)phenyl]-2,2-dimethylpropanoic acid

Traditional Name

3-[4-(1-carboxyethyl)phenyl]-2,2-dimethylpropanoic acid

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C14H18O4/c1-9(12(15)16)11-6-4-10(5-7-11)8-14(2,3)13(17)18/h4-7,9H,8H2,1-3H3,(H,15,16)(H,17,18)

InChI Key

BNRPCMRJWGGPRT-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

2-phenylpropanoic-acid
3-phenylpropanoic-acid
P-cymene
Aromatic monoterpenoid
Monocyclic monoterpenoid
Monoterpenoid
Phenylpropane
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Benzenoid
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Carbonyl group
Organic oxygen 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 (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.26 g/L	ALOGPS
logP	2.58	ALOGPS
logP	3.34	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	4.02	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	66.92 m³·mol⁻¹	ChemAxon
Polarizability	26.59 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

HMDB0257843

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

15920274

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid (CFc000237367)

MOL for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)

3D MOL for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)

3D SDF for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)

3D-SDF for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)

PDB for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)

3D PDB for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)

SMILES for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)

INCHI for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)

Structure for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)

3D Structure for CFc000237367 (2-[4-(2-Carboxy-2-methylpropyl)phenyl]propionic acid)