(2S)-2-(4-acetamidobenzenesulfonamido)-3-methylpentanoic acid

• ChemBase ID: 122429
• Molecular Formular: C14H20N2O5S
• Molecular Mass: 328.384
• Monoisotopic Mass: 328.10929275
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C(CC)C)c1ccc(NC(=O)C)cc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C14H20N2O5S/c1-4-9(2)13(14(18)19)16-22(20,21)12-7-5-11(6-8-12)15-10(3)17/h5-9,13,16H,4H2,1-3H3,(H,15,17)(H,18,19)/t9?,13-/m0/s1
• InChIKey: TZRUSBRYPGPVPQ-NCWAPJAISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-acetamidobenzenesulfonamido)-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-(4-acetamidobenzenesulfonamido)-3-methylpentanoic acid
• Synonyms: (2S,3R)-2-(4-acetamidophenylsulfonamido)-3-methylpentanoic acid

Database IDs

• PubChem SID: 162216782
• PubChem CID: 16394922

CALCULATED PROPERTIES

• Acid pKa: 3.1856308
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.8713119
• LogD (pH = 7.4): -2.0290487
• Log P: 1.4194745
• Molar Refractivity: 82.1507 cm^3
• Polarizability: 32.142265 Å^3
• Polar Surface Area: 112.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true