ChemFOnt: Showing chemical card for 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid (CFc000225852)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:49:36 UTC

Chemfont ID

CFc000225852

Molecule Identification

Common Name

4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid

Definition

4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid, also known as pantogab or gaba pantoate, belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom. Based on a literature review very few articles have been published on 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoate	Generator
GABA pantoate	HMDB
GABA-pantoyl	HMDB
Calcium homopantothenate	HMDB
Calcium hopantenate	HMDB
Homopantothenic acid	HMDB
Hopantenic acid	HMDB
Pantogab	HMDB
Pantogab, (+-)-isomer	HMDB
Pantogab, (R)-isomer	HMDB
Pantogab, (S)-isomer	HMDB
Pantogab, calcium (2:1) salt	HMDB
Pantogab, calcium (2:1) salt, (R)-isomer	HMDB
Pantogab, sodium salt, (R)-isomer	HMDB
Pantogam	HMDB
Pantoyl-gaba	HMDB

Chemical Formula

C₁₀H₁₉NO₅

Average Molecular Weight

233.264

Monoisotopic Molecular Weight

233.126322716

IUPAC Name

4-(2,4-dihydroxy-3,3-dimethylbutanamido)butanoic acid

Traditional Name

4-(2,4-dihydroxy-3,3-dimethylbutanamido)butanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(CO)C(O)C(=O)NCCCC(O)=O

InChI Identifier

InChI=1S/C10H19NO5/c1-10(2,6-12)8(15)9(16)11-5-3-4-7(13)14/h8,12,15H,3-6H2,1-2H3,(H,11,16)(H,13,14)

InChI Key

SBBDHANTMHIRGW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as gamma amino acids and derivatives. These are amino acids having a (-NH2) group attached to the gamma carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Gamma amino acids and derivatives

Alternative Parents

Substituents

Gamma amino acid or derivatives
Branched fatty acid
Hydroxy fatty acid
Fatty amide
Monosaccharide
N-acyl-amine
Fatty acid
Fatty acyl
Secondary alcohol
Secondary carboxylic acid amide
Carboxamide group
Monocarboxylic acid or derivatives
Carboxylic acid
Primary alcohol
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic 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	40.1 g/L	ALOGPS
logP	-0.92	ALOGPS
logP	-1.1	ChemAxon
logS	-0.77	ALOGPS
pKa (Strongest Acidic)	4.37	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	106.86 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	56.27 m³·mol⁻¹	ChemAxon
Polarizability	24.04 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0246316

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

2432

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2527

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid (CFc000225852)

MOL for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D MOL for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D SDF for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D-SDF for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

PDB for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D PDB for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

SMILES for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

INCHI for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

Structure for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)

3D Structure for CFc000225852 (4-[(2,4-Dihydroxy-3,3-dimethylbutanoyl)amino]butanoic acid)