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

• ChemBase ID: 122431
• Molecular Formular: C13H18N2O5S2
• Molecular Mass: 346.42242
• Monoisotopic Mass: 346.06571369
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CCSC)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C13H18N2O5S2/c1-9(16)14-10-3-5-11(6-4-10)22(19,20)15-12(13(17)18)7-8-21-2/h3-6,12,15H,7-8H2,1-2H3,(H,14,16)(H,17,18)/t12-/m0/s1
• InChIKey: RJJGSJXGOJEVFB-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216784
• PubChem CID: 1583761

CALCULATED PROPERTIES

• Acid pKa: 3.1180158
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.615078
• LogD (pH = 7.4): -2.7205346
• Log P: 0.738839
• Molar Refractivity: 85.6428 cm^3
• Polarizability: 33.380386 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true