2-hydroxy-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 236263
• Molecular Formular: C5H10O3S
• Molecular Mass: 150.1961
• Monoisotopic Mass: 150.03506518
• SMILES: C(=O)(C(CCSC)O)O
• Canonical SMILES: CSCCC(C(=O)O)O
• InChI: InChI=1S/C5H10O3S/c1-9-3-2-4(6)5(7)8/h4,6H,2-3H2,1H3,(H,7,8)
• InChIKey: ONFOSYPQQXJWGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: methionine hydroxy analog
• Synonyms: 2-hydroxy-4-(methylsulfanyl)butanoic acid

Database IDs

• MDL Number: MFCD00070490
• PubChem SID: 164292173
• PubChem CID: 11427

CALCULATED PROPERTIES

• Acid pKa: 4.027424
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3035722
• LogD (pH = 7.4): -2.9635308
• Log P: 0.17959885
• Molar Refractivity: 35.9285 cm^3
• Polarizability: 14.215556 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.366

Product Information

• Purity: 95%