4,4,4-trifluoro-3-{3-[(4-fluorophenyl)formamido]propanamido}butanoic acid

• ChemBase ID: 696961
• Molecular Formular: C14H14F4N2O4
• Molecular Mass: 350.2655728
• Monoisotopic Mass: 350.08896982
• SMILES: C(C(CC(=O)O)NC(=O)CCNC(=O)c1ccc(cc1)F)(F)(F)F
• Canonical SMILES: O=C(NC(C(F)(F)F)CC(=O)O)CCNC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C14H14F4N2O4/c15-9-3-1-8(2-4-9)13(24)19-6-5-11(21)20-10(7-12(22)23)14(16,17)18/h1-4,10H,5-7H2,(H,19,24)(H,20,21)(H,22,23)
• InChIKey: YSNNHWBUULXXRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,4-trifluoro-3-{3-[(4-fluorophenyl)formamido]propanamido}butanoic acid
• IUPAC Traditional name: 4,4,4-trifluoro-3-{3-[(4-fluorophenyl)formamido]propanamido}butanoic acid
• Synonyms: 4,4,4-trifluoro-3-({3-[(4-fluorobenzoyl)amino]propanoyl}amino)butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.98926
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.46808752
• LogD (pH = 7.4): -2.1247783
• Log P: 1.051853
• Molar Refractivity: 73.6567 cm^3
• Polarizability: 27.247257 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.77
• LOG S: -3.27
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7