methyl (2R)-2-acetamido-3-[(2,3,4-trihydroxybutyl)sulfanyl]propanoate

• ChemBase ID: 179134
• Molecular Formular: C10H19NO6S
• Molecular Mass: 281.32596
• Monoisotopic Mass: 281.09330833
• SMILES: OCC(C(CSC[C@H](NC(=O)C)C(=O)OC)O)O
• Canonical SMILES: OCC(C(CSC[C@@H](C(=O)OC)NC(=O)C)O)O
• InChI: InChI=1S/C10H19NO6S/c1-6(13)11-7(10(16)17-2)4-18-5-9(15)8(14)3-12/h7-9,12,14-15H,3-5H2,1-2H3,(H,11,13)/t7-,8?,9?/m0/s1
• InChIKey: PVFUHIGCVXFCNR-UEJVZZJDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-acetamido-3-[(2,3,4-trihydroxybutyl)sulfanyl]propanoate
• IUPAC Traditional name: methyl (2R)-2-acetamido-3-[(2,3,4-trihydroxybutyl)sulfanyl]propanoate
• Synonyms: N-Acetyl-S-(2,3,4-trihydroxybutyl)-L-cysteine Methyl Ester; S-(2,3,4-Trihydroxybutyl)mercapturic Acid Methyl Ester (Mixture of Diatstereomers)

Database IDs

• PubChem SID: 164235044
• PubChem CID: 71752786

CALCULATED PROPERTIES

• Acid pKa: 12.129861
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.388867
• LogD (pH = 7.4): -2.388874
• Log P: -2.388867
• Molar Refractivity: 65.508 cm^3
• Polarizability: 26.24034 Å^3
• Polar Surface Area: 116.09 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Colourless Oil

DETAILS

Toronto Research Chemicals - T795045

Protected Butadiene metabolite.