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

• ChemBase ID: 122412
• Molecular Formular: C12H16FNO4S
• Molecular Mass: 289.3231432
• Monoisotopic Mass: 289.07840722
• SMILES: S(=O)(=O)(N[C@H](C(=O)O)C(CC)C)c1ccc(cc1)F
• Canonical SMILES: CCC([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)F)C
• InChI: InChI=1S/C12H16FNO4S/c1-3-8(2)11(12(15)16)14-19(17,18)10-6-4-9(13)5-7-10/h4-8,11,14H,3H2,1-2H3,(H,15,16)/t8?,11-/m0/s1
• InChIKey: UXOPGXZTLNPMIR-LYNSQETBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216765
• PubChem CID: 16394919

CALCULATED PROPERTIES

• Acid pKa: 3.1581964
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.007983299
• LogD (pH = 7.4): -1.1297486
• Log P: 2.324466
• Molar Refractivity: 67.5041 cm^3
• Polarizability: 26.97367 Å^3
• Polar Surface Area: 83.47 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true