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

• ChemBase ID: 282274
• Molecular Formular: C11H18F3NO4
• Molecular Mass: 285.2601296
• Monoisotopic Mass: 285.11879272
• SMILES: C(C(CNC(=O)OC(C)(C)C)CCC(=O)O)(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)NCC(C(F)(F)F)CCC(=O)O
• InChI: InChI=1S/C11H18F3NO4/c1-10(2,3)19-9(18)15-6-7(11(12,13)14)4-5-8(16)17/h7H,4-6H2,1-3H3,(H,15,18)(H,16,17)
• InChIKey: FXYVLZDJFMXCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977166
• PubChem SID: 180667805
• PubChem CID: 50986490

CALCULATED PROPERTIES

• Acid pKa: 3.9617326
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.29448086
• LogD (pH = 7.4): -1.3657498
• Log P: 1.8413152
• Molar Refractivity: 60.1843 cm^3
• Polarizability: 23.045118 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.422

Product Information

• Purity: 95%