(2S)-2-(4-fluorobenzenesulfonamido)-3-methylbutanoic acid

• ChemBase ID: 122411
• Molecular Formular: C11H14FNO4S
• Molecular Mass: 275.2965632
• Monoisotopic Mass: 275.06275715
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C(C)C)c1ccc(cc1)F
• Canonical SMILES: CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C11H14FNO4S/c1-7(2)10(11(14)15)13-18(16,17)9-5-3-8(12)4-6-9/h3-7,10,13H,1-2H3,(H,14,15)/t10-/m0/s1
• InChIKey: VNRQLAGSSZUTTO-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(4-fluorobenzenesulfonamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(4-fluorobenzenesulfonamido)-3-methylbutanoic acid
• Synonyms: (S)-2-(4-fluorophenylsulfonamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 162216764
• PubChem CID: 737246

CALCULATED PROPERTIES

• Acid pKa: 3.0412035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5450051
• LogD (pH = 7.4): -1.591299
• Log P: 1.8798974
• Molar Refractivity: 62.9031 cm^3
• Polarizability: 25.156263 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true