Basic information
- CAS
583-92-6- Standard SMILES
CSCCC(=O)C(=O)O- InChIKey
SXFSQZDSUWACKX-UHFFFAOYSA-N- Molecular formula
- C5H8O3S
- Average molar mass
- 148.18 g/mol
- Monoisotopic mass
- 148.01941529
Overview
4-methylthio-2-oxobutanoic acid is a 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase. It is functionally related to a L-methionine and a butyric acid. It is a conjugate acid of a 4-methylthio-2-oxobutanoate.
Names & identifiers
- Preferred name
- 4-(Methylthio)-2-oxobutyric acid
- IUPAC
- 4-methylsulfanyl-2-oxobutanoic acid
- English name
- 4-methylsulfanyl-2-oxo-butanoic acid
- Molecular formula
- C5H8O3S
- Molecular weight
- 148.18
Names & synonyms
583-92-64-Methylthio-2-oxobutanoic acid2-keto-4-methylthiobutyric acidalpha-Oxomethioninealpha-Ketomethionine4-Methylthio-2-ketobutyric acidgamma-Methiol-keto-butyric acid2-Oxo-4-thiomethylbutyric acid2-oxomethionine4-(Methylthio)-2-oxobutyric acid2-Ketothiomethylbutyric acidalpha-Oxo-gamma-methylthiobutyric acid
Show more names
2-Oxo-4-methylthiobutanoic acidKTBA4-Methylthio-2-ketobutanoate4-Methylthio-2-oxobutyric acidα-Keto-γ-thiomethylbutyric acid2-Keto-4-thiomethylbutyric acid2-Oxo-4-(methylthio)butyric acidButanoic acid, 4-(methylthio)-2-oxo-4-methylsulfanyl-2-oxo-butanoic acid
2-Keto-4-methylthiobutanoic acidCHEBI:33574DTXSID50207027286060413URefChem:473941DTXCID501295184-(Methylsulfanyl)-2-oxobutanoic acid4-(Methylthio)-2-oxobutanoic acid
Properties
Computed structural properties
- XLogP
- 0.3
- Topological polar surface area
- 79.7 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 121
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Physical DescriptionSolid
Physicochemical properties
- Melting point
- 150 · 150-151 °C
- Boiling point
- 123 °C · 123 °C(Press: 3 Torr)
- Density
- 1.268 · 1.268±0.06 g/cm3(Predicted)
- FLAVIS Number
- 12.176 · 12.176 | 4-(Methylthio)-2-oxobutyric acid
- FEMA
- 3881 · 3881 | 4-(METHYLTHIO)-2-OXOBUTANOIC ACID
- pka
- 2.44 · 2.44±0.54(Predicted)
- JECFA Number
- 501 · 501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Metabolite PathwaysCystathionine Beta-Synthase Deficiency
Upstream & downstream products
Downstream products
Suppliers5 total
陕西缔都医药有限责任公司029-81124775 17791530730 · [email protected]
杭州杰恒化工有限公司0571-87396432 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
上海贝万塔生物科技有限公司021-67187366 19901745723 · [email protected]
上海楷森生物科技有限公司17558870519 · [email protected]
Additional notes
DefinitionChEBI: A 2-oxo monocarboxylic acid derived from L-methionine via the action of methionine transaminase.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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