4-(Methylsulfanyl)-2-oxobutanoic acid

Details

• Internal ID: 4ff73925-0401-4856-b917-f4df85375016
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Thia fatty acids
• IUPAC Name: 4-methylsulfanyl-2-oxobutanoic acid
• SMILES (Canonical): CSCCC(=O)C(=O)O
• SMILES (Isomeric): CSCCC(=O)C(=O)O
• InChI: InChI=1S/C5H8O3S/c1-9-3-2-4(6)5(7)8/h2-3H2,1H3,(H,7,8)
• InChI Key: SXFSQZDSUWACKX-UHFFFAOYSA-N
• Popularity: 229 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₈O₃S
• Molecular Weight: 148.18 g/mol
• Exact Mass: 148.01941529 g/mol
• Topological Polar Surface Area (TPSA): 79.70 Ų
• XlogP: 0.30

Synonyms

• 583-92-6
• 4-(Methylsulfanyl)-2-oxobutanoic acid
• 2-keto-4-methylthiobutyric acid
• alpha-Ketomethionine
• 4-methylthio-2-oxobutanoate
• 4-(Methylthio)-2-oxobutanoic acid
• 2-oxo-4-methylthiobutanoate
• 4-methylsulfanyl-2-oxobutanoic acid
• 4-Methylmercapto-2-oxobutyrate
• gamma-Methiol-keto-butyric acid
• 2-Oxo-4-thiomethylbutyric acid
• alpha-Keto-gamma-methiolbutyrate
• S-Methyl-alpha-ketobutyric acid
• 2-oxo-4-methylthiobutanoic acid
• 4-Methylthio-2-ketobutyric acid
• alpha-Oxo-gamma-methylthiobutyric acid
• Butanoic acid, 4-(methylthio)-2-oxo-
• CHEBI:33574
• 2-oxo-4-methylthio-butanoic acid
• 4-(Methylthio)-2-oxobutyric acid
• 2-keto-4-methylthiobutyrate
• 2-oxomethionine
• alpha-Oxomethionine
• ketomethiobutyrate
• 2-ketomethiobutyrate
• KMTB
• 286060413U
• 4-methylthio-2-oxobutyrate
• 4-methylthio-2-ketobutyrate
• 4-methylthio-2-ketobutanoate
• 2-Ketothiomethylbutyric acid
• 2-Keto-4-thiomethylbutyrate
• KMT
• 2-Keto-4-methylthiobutanoic acid
• 4-methylthio-2-oxobutyric acid
• 4-(methylthio)-2-oxo-butanoic acid
• UNII-286060413U
• ketomethiobutyric acid
• keto-4-methylthiobutyrate
• .ALPHA.-KETOMETHIONINE
• alpha-Keto-methiolbutyric acid
• SCHEMBL126896
• 2-Oxo-4-methylthiobutyric acid
• CHEMBL1233860
• 4-Methylthio-2-ketobutanoic acid
• DTXSID50207027
• SXFSQZDSUWACKX-UHFFFAOYSA-N
• BDBM154571
• 2-keto-4-(methylthio)butyric acid
• 4-Methylmercapto-2-oxobutyric acid
• Butanoic acid, 4-methylthio-2-oxo-
• LMFA01060170
• 4-methylsulfanyl-2-oxo-butanoic acid
• AKOS006222790
• Butyric acid, 4-(methylthio)-2-oxo-
• DB02238
• 4-Methylthio 2-oxobutyric acid (MTOB)
• 4-(Methylsulfanyl)-2-oxobutanoic acid #
• PD008115
• .ALPHA.-KETO-METHYLTHIOBUTYRIC ACID
• 2-OXO-4-(METHYLTHIO)BUTANOIC ACID
• C01180
• .ALPHA.-KETO-4-(METHYLTHIO)BUTYRIC ACID
• EN300-1600874
• .ALPHA.-KETO-.GAMMA.-(METHYLTHIO)BUTYRIC ACID
• Q27093278
• .ALPHA.-OXO-.GAMMA.-(METHYLTHIO)-N-BUTYRIC ACID
• BDBE5218-EF11-4F3E-94DD-6891BAC49A24
• BUTYRIC ACID, .GAMMA.-METHYLMERCAPTO-.ALPHA.-OXO-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.15%	96.09%
CHEMBL4040	P28482	MAP kinase ERK2	88.87%	83.82%
CHEMBL2581	P07339	Cathepsin D	85.85%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.47%	99.17%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 473
• LOTUS: LTS0192587
• wikiData: Q27093278