4-({[(benzyloxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid

• ChemBase ID: 282275
• Molecular Formular: C14H16F3NO4
• Molecular Mass: 319.2763496
• Monoisotopic Mass: 319.10314266
• SMILES: C(C(CNC(=O)OCc1ccccc1)CCC(=O)O)(F)(F)F
• Canonical SMILES: O=C(OCc1ccccc1)NCC(C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C14H16F3NO4/c15-14(16,17)11(6-7-12(19)20)8-18-13(21)22-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,21)(H,19,20)
• InChIKey: ZJMZXEPPYLSJGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(benzyloxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid
• IUPAC Traditional name: 4-({[(benzyloxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid
• Synonyms: 4-({[(benzyloxy)carbonyl]amino}methyl)-5,5,5-trifluoropentanoic acid

Database IDs

• MDL Number: MFCD17977167
• PubChem SID: 180667806
• PubChem CID: 50990556

CALCULATED PROPERTIES

• Acid pKa: 4.0779257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2166669
• LogD (pH = 7.4): -0.48327115
• Log P: 2.6519368
• Molar Refractivity: 70.9913 cm^3
• Polarizability: 26.96377 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.953

Product Information

• Purity: 95%