5-{[(benzyloxy)carbonyl]amino}-2-(trifluoromethyl)pentanoic acid

• ChemBase ID: 282279
• Molecular Formular: C14H16F3NO4
• Molecular Mass: 319.2763496
• Monoisotopic Mass: 319.10314266
• SMILES: C(C(C(=O)O)CCCNC(=O)OCc1ccccc1)(F)(F)F
• Canonical SMILES: O=C(OCc1ccccc1)NCCCC(C(F)(F)F)C(=O)O
• InChI: InChI=1S/C14H16F3NO4/c15-14(16,17)11(12(19)20)7-4-8-18-13(21)22-9-10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,21)(H,19,20)
• InChIKey: SXNHIGPXFOYWTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(benzyloxy)carbonyl]amino}-2-(trifluoromethyl)pentanoic acid
• IUPAC Traditional name: 5-{[(benzyloxy)carbonyl]amino}-2-(trifluoromethyl)pentanoic acid
• Synonyms: 5-{[(benzyloxy)carbonyl]amino}-2-(trifluoromethyl)pentanoic acid

Database IDs

• MDL Number: MFCD17977171
• PubChem SID: 180667810
• PubChem CID: 50990462

CALCULATED PROPERTIES

• Acid pKa: 3.901778
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2888101
• LogD (pH = 7.4): -0.31985825
• Log P: 2.8927913
• Molar Refractivity: 71.2458 cm^3
• Polarizability: 26.963919 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.853

Product Information

• Purity: 95%