ChemFOnt: Showing chemical card for 3,4,5,6-Tetrahydrohippuric acid (CFc000042095)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:44:25 UTC

Chemfont ID

CFc000042095

Molecule Identification

Common Name

3,4,5,6-Tetrahydrohippuric acid

Definition

3,4,5,6-Tetrahydrohippuric acid belongs to the class of organic compounds known as n-acyl-aliphatic-alpha amino acids. These are alpha amino acids carrying a N-acylated aliphatic chain.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,4,5,6-Tetrahydrohippate	Generator
3,4,5,6-Tetrahydrohippic acid	Generator

Chemical Formula

C₉H₁₃NO₃

Average Molecular Weight

183.2044

Monoisotopic Molecular Weight

183.089543287

IUPAC Name

2-[(cyclohex-1-en-1-yl)formamido]acetic acid

Traditional Name

(cyclohex-1-en-1-ylformamido)acetic acid

CAS Registry Number

64253-92-5

SMILES

OC(=O)CNC(=O)C1=CCCCC1

InChI Identifier

InChI=1S/C9H13NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4H,1-3,5-6H2,(H,10,13)(H,11,12)

InChI Key

OSUSJBWSQBKORT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-acyl-alpha amino acids. N-acyl-alpha amino acids are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

N-acyl-alpha amino acids

Alternative Parents

Substituents

N-acyl-alpha-amino acid
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

N-acylglycine (CHEBI:71172 )

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0061679)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	3.86 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.64	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	-0.32	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	47.53 m³·mol⁻¹	ChemAxon
Polarizability	18.97 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

HMDB0061679

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

149048

PDB ID

Not Available

ChEBI ID

71172

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,4,5,6-Tetrahydrohippuric acid (CFc000042095)

MOL for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)

3D MOL for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)

3D SDF for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)

3D-SDF for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)

PDB for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)

3D PDB for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)

SMILES for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)

INCHI for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)

Structure for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)

3D Structure for CFc000042095 (3,4,5,6-Tetrahydrohippuric acid)