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

• ChemBase ID: 122423
• Molecular Formular: C12H17NO5S2
• Molecular Mass: 319.39708
• Monoisotopic Mass: 319.05481465
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CCSC)c1ccc(cc1)OC
• Canonical SMILES: CSCC[C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C12H17NO5S2/c1-18-9-3-5-10(6-4-9)20(16,17)13-11(12(14)15)7-8-19-2/h3-6,11,13H,7-8H2,1-2H3,(H,14,15)/t11-/m0/s1
• InChIKey: SHGHKXMUEWMGNJ-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216776
• PubChem CID: 2404776

CALCULATED PROPERTIES

• Acid pKa: 2.9436817
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1701665
• LogD (pH = 7.4): -2.137795
• Log P: 1.3434573
• Molar Refractivity: 77.243 cm^3
• Polarizability: 30.99758 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true