ChemFOnt: Showing chemical card for Threo-3-Hydroxy-2-methylbutyric acid (CFc000040244)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:38 UTC

Chemfont ID

CFc000040244

Molecule Identification

Common Name

Threo-3-Hydroxy-2-methylbutyric acid

Definition

Threo-3-Hydroxy-2-methylbutyric acid belongs to the family of Beta Hydroxy Acids and Derivatives. These are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Threo-3-hydroxy-2-methylbutyrate	Generator
Methyl (2R,3S)-3-hydroxy-2-methylbutanoic acid	Generator

Chemical Formula

C₆H₁₂O₃

Average Molecular Weight

132.1577

Monoisotopic Molecular Weight

132.07864425

IUPAC Name

methyl (2R,3S)-3-hydroxy-2-methylbutanoate

Traditional Name

methyl (2R,3S)-3-hydroxy-2-methylbutanoate

CAS Registry Number

Not Available

SMILES

COC(=O)[C@H](C)[C@H](C)O

InChI Identifier

InChI=1S/C6H12O3/c1-4(5(2)7)6(8)9-3/h4-5,7H,1-3H3/t4-,5+/m1/s1

InChI Key

FFJMPYODEQVBEX-UHNVWZDZSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as beta hydroxy acids and derivatives. Beta hydroxy acids and derivatives are compounds containing a carboxylic acid substituted with a hydroxyl group on the C3 carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Hydroxy acids and derivatives

Sub Class

Beta hydroxy acids and derivatives

Direct Parent

Beta hydroxy acids and derivatives

Alternative Parents

Substituents

Fatty acid ester
Beta-hydroxy acid
Fatty acyl
Methyl ester
Secondary alcohol
Carboxylic acid ester
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Urine (PMID: 2338430)

Source

Exogenous

Exogenous (HMDB: HMDB0059770)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	278 g/L	ALOGPS
logP	0.23	ALOGPS
logP	0.3	ChemAxon
logS	0.32	ALOGPS
pKa (Strongest Acidic)	15.03	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	46.53 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	32.81 m³·mol⁻¹	ChemAxon
Polarizability	13.85 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

HMDB0059770

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

642248

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Threo-3-Hydroxy-2-methylbutyric acid (CFc000040244)

MOL for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)

3D MOL for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)

3D SDF for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)

3D-SDF for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)

PDB for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)

3D PDB for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)

SMILES for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)

INCHI for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)

Structure for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)

3D Structure for CFc000040244 (Threo-3-Hydroxy-2-methylbutyric acid)