ChemFOnt: Showing chemical card for beta-Hydroxy-gamma-trimethylaminobutyric acid (CFc000224518)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:47:04 UTC

Chemfont ID

CFc000224518

Molecule Identification

Common Name

beta-Hydroxy-gamma-trimethylaminobutyric acid

Definition

2-amino-3-hydroxy-4,4-dimethylpentanoic acid belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. Based on a literature review very few articles have been published on 2-amino-3-hydroxy-4,4-dimethylpentanoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Amino-3-hydroxy-4,4-dimethylpentanoate	Generator
b-Hydroxy-g-trimethylaminobutyrate	Generator
b-Hydroxy-g-trimethylaminobutyric acid	Generator
beta-Hydroxy-gamma-trimethylaminobutyrate	Generator
Β-hydroxy-γ-trimethylaminobutyrate	Generator
Β-hydroxy-γ-trimethylaminobutyric acid	Generator

Chemical Formula

C₇H₁₅NO₃

Average Molecular Weight

161.201

Monoisotopic Molecular Weight

161.105193347

IUPAC Name

2-amino-3-hydroxy-4,4-dimethylpentanoic acid

Traditional Name

2-amino-3-hydroxy-4,4-dimethylpentanoic acid

CAS Registry Number

Not Available

SMILES

CC(C)(C)C(O)C(N)C(O)=O

InChI Identifier

InChI=1S/C7H15NO3/c1-7(2,3)5(9)4(8)6(10)11/h4-5,9H,8H2,1-3H3,(H,10,11)

InChI Key

DREONSBNBZFXLW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
Alpha-amino acid
Beta-hydroxy acid
Branched fatty acid
Methyl-branched fatty acid
Short-chain hydroxy acid
Hydroxy fatty acid
Fatty acyl
Fatty acid
Hydroxy acid
Amino acid
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Alcohol
Organonitrogen compound
Primary aliphatic amine
Organooxygen compound
Primary amine
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Amine
Organic nitrogen compound
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	82.8 g/L	ALOGPS
logP	-1.9	ALOGPS
logP	-2.2	ChemAxon
logS	-0.29	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	83.55 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	39.85 m³·mol⁻¹	ChemAxon
Polarizability	16.83 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

HMDB0244982

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4322277

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5148875

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for beta-Hydroxy-gamma-trimethylaminobutyric acid (CFc000224518)

MOL for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)

3D MOL for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)

3D SDF for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)

3D-SDF for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)

PDB for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)

3D PDB for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)

SMILES for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)

INCHI for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)

Structure for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)

3D Structure for CFc000224518 (beta-Hydroxy-gamma-trimethylaminobutyric acid)