(2S)-2-benzenesulfonamido-4-methylpentanoic acid

• ChemBase ID: 122406
• Molecular Formular: C12H17NO4S
• Molecular Mass: 271.33268
• Monoisotopic Mass: 271.08782903
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)CC(C)C)c1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NS(=O)(=O)c1ccccc1)C
• InChI: InChI=1S/C12H17NO4S/c1-9(2)8-11(12(14)15)13-18(16,17)10-6-4-3-5-7-10/h3-7,9,11,13H,8H2,1-2H3,(H,14,15)/t11-/m0/s1
• InChIKey: FLJPDKBVKGRHQC-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-benzenesulfonamido-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-benzenesulfonamido-4-methylpentanoic acid
• Synonyms: (S)-4-methyl-2-(phenylsulfonamido)pentanoic acid

Database IDs

• PubChem SID: 162216759
• PubChem CID: 744876

CALCULATED PROPERTIES

• Acid pKa: 3.3084736
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.071008176
• LogD (pH = 7.4): -1.3211212
• Log P: 2.1038103
• Molar Refractivity: 67.3647 cm^3
• Polarizability: 27.213034 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true