(2S)-2-benzenesulfonamido-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 122407
• Molecular Formular: C11H15NO4S2
• Molecular Mass: 289.3711
• Monoisotopic Mass: 289.04424997
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CCSC)c1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C11H15NO4S2/c1-17-8-7-10(11(13)14)12-18(15,16)9-5-3-2-4-6-9/h2-6,10,12H,7-8H2,1H3,(H,13,14)/t10-/m0/s1
• InChIKey: QUSPUZQKMRMVFL-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzenesulfonamido-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-benzenesulfonamido-4-(methylsulfanyl)butanoic acid
• Synonyms: (S)-4-(methylthio)-2-(phenylsulfonamido)butanoic acid

Database IDs

• PubChem SID: 162216760
• PubChem CID: 2466577

CALCULATED PROPERTIES

• Acid pKa: 3.2276328
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7501749
• LogD (pH = 7.4): -1.9399642
• Log P: 1.5011286
• Molar Refractivity: 70.7798 cm^3
• Polarizability: 28.44845 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true