ChemFOnt: Showing chemical card for 3,4-Dimethylhippuric acid (CFc000225571)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:04 UTC

Chemfont ID

CFc000225571

Molecule Identification

Common Name

3,4-Dimethylhippuric acid

Definition

3,4-Dimethylhippuric acid, also known as 3,4-dimethylhippate, belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on 3,4-Dimethylhippuric acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4-Dimethylhippate	Generator
3,4-Dimethylhippic acid	Generator

Chemical Formula

C₁₁H₁₃NO₃

Average Molecular Weight

207.229

Monoisotopic Molecular Weight

207.089543283

IUPAC Name

2-[(3,4-dimethylphenyl)formamido]acetic acid

Traditional Name

[(3,4-dimethylphenyl)formamido]acetic acid

CAS Registry Number

Not Available

SMILES

CC1=C(C)C=C(C=C1)C(=O)NCC(O)=O

InChI Identifier

InChI=1S/C11H13NO3/c1-7-3-4-9(5-8(7)2)11(15)12-6-10(13)14/h3-5H,6H2,1-2H3,(H,12,15)(H,13,14)

InChI Key

ZDHXVMSVUHHHAE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids. Hippuric acids are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids

Alternative Parents

Substituents

Hippuric acid
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid or derivatives
Benzoyl
Xylene
O-xylene
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organic nitrogen compound
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	0.29 g/L	ALOGPS
logP	1.06	ALOGPS
logP	1.55	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	3.87	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	66.4 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	56.2 m³·mol⁻¹	ChemAxon
Polarizability	21.79 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

HMDB0246035

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

134375

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

152464

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4-Dimethylhippuric acid (CFc000225571)

MOL for CFc000225571 (3,4-Dimethylhippuric acid)

3D MOL for CFc000225571 (3,4-Dimethylhippuric acid)

3D SDF for CFc000225571 (3,4-Dimethylhippuric acid)

3D-SDF for CFc000225571 (3,4-Dimethylhippuric acid)

PDB for CFc000225571 (3,4-Dimethylhippuric acid)

3D PDB for CFc000225571 (3,4-Dimethylhippuric acid)

SMILES for CFc000225571 (3,4-Dimethylhippuric acid)

INCHI for CFc000225571 (3,4-Dimethylhippuric acid)

Structure for CFc000225571 (3,4-Dimethylhippuric acid)

3D Structure for CFc000225571 (3,4-Dimethylhippuric acid)