5-{[(benzyloxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid

• ChemBase ID: 282277
• Molecular Formular: C14H16F3NO4
• Molecular Mass: 319.2763496
• Monoisotopic Mass: 319.10314266
• SMILES: C(C(CC(=O)O)CCNC(=O)OCc1ccccc1)(F)(F)F
• Canonical SMILES: OC(=O)CC(C(F)(F)F)CCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C14H16F3NO4/c15-14(16,17)11(8-12(19)20)6-7-18-13(21)22-9-10-4-2-1-3-5-10/h1-5,11H,6-9H2,(H,18,21)(H,19,20)
• InChIKey: ASPAJBVORKKXMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(benzyloxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid
• IUPAC Traditional name: 5-{[(benzyloxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid
• Synonyms: 5-{[(benzyloxy)carbonyl]amino}-3-(trifluoromethyl)pentanoic acid

Database IDs

• MDL Number: MFCD17977169
• PubChem SID: 180667808
• PubChem CID: 50990543

CALCULATED PROPERTIES

• Acid pKa: 4.069972
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1072619
• LogD (pH = 7.4): -0.5678803
• Log P: 2.5496914
• Molar Refractivity: 71.1453 cm^3
• Polarizability: 26.96376 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%