(2S)-2-benzenesulfonamido-3-methylpentanoic acid

• ChemBase ID: 122405
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C(CC)C)c1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C12H17NO4S/c1-3-9(2)11(12(14)15)13-18(16,17)10-7-5-4-6-8-10/h4-9,11,13H,3H2,1-2H3,(H,14,15)/t9?,11-/m0/s1
• InChIKey: WWGFHIUBQGZSMR-UMJHXOGRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzenesulfonamido-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-benzenesulfonamido-3-methylpentanoic acid
• Synonyms: (2S,3R)-3-methyl-2-(phenylsulfonamido)pentanoic acid

Database IDs

• PubChem SID: 162216758
• PubChem CID: 16394918

CALCULATED PROPERTIES

• Acid pKa: 3.3047671
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.0034259255
• LogD (pH = 7.4): -1.2439632
• Log P: 2.1817641
• Molar Refractivity: 67.2877 cm^3
• Polarizability: 27.213032 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true