2-{[1-(4-fluorophenyl)cyclopropyl]formamido}-4-methanesulfonylbutanoic acid

• ChemBase ID: 559371
• Molecular Formular: C15H18FNO5S
• Molecular Mass: 343.3705232
• Monoisotopic Mass: 343.0889719
• SMILES: C1(C(=O)NC(C(=O)O)CCS(=O)(=O)C)(CC1)c1ccc(cc1)F
• Canonical SMILES: O=C(C1(CC1)c1ccc(cc1)F)NC(C(=O)O)CCS(=O)(=O)C
• InChI: InChI=1S/C15H18FNO5S/c1-23(21,22)9-6-12(13(18)19)17-14(20)15(7-8-15)10-2-4-11(16)5-3-10/h2-5,12H,6-9H2,1H3,(H,17,20)(H,18,19)
• InChIKey: OFWUJOGABVISIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[1-(4-fluorophenyl)cyclopropyl]formamido}-4-methanesulfonylbutanoic acid
• IUPAC Traditional name: 2-{[1-(4-fluorophenyl)cyclopropyl]formamido}-4-methanesulfonylbutanoic acid
• Synonyms: 2-({[1-(4-fluorophenyl)cyclopropyl]carbonyl}amino)-4-(methylsulfonyl)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4931214
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7629921
• LogD (pH = 7.4): -3.1421325
• Log P: 0.23529604
• Molar Refractivity: 80.7505 cm^3
• Polarizability: 31.912548 Å^3
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.43
• LOG S: -2.07
• Polar Surface Area: 100.54 Å^2
• Rotatable Bonds: 7