2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid

• ChemBase ID: 169342
• Molecular Formular: C18H14F3NO4
• Molecular Mass: 365.3032696
• Monoisotopic Mass: 365.08749259
• SMILES: c12c(C(c3c1cccc3)COC(=O)NC(C(F)(F)F)C(=O)O)cccc2
• Canonical SMILES: O=C(NC(C(F)(F)F)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H14F3NO4/c19-18(20,21)15(16(23)24)22-17(25)26-9-14-12-7-3-1-5-10(12)11-6-2-4-8-13(11)14/h1-8,14-15H,9H2,(H,22,25)(H,23,24)
• InChIKey: GSEIXNCKLHONCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3,3-trifluoropropanoic acid
• Synonyms: N-[(9H-Fluoren-9-ylmethoxy)carbonyl]-3,3,3-trifluoroalanine; rac Fmoc-trifluoromethylalanine

Database IDs

• CAS Number: 1219349-78-6
• PubChem SID: 162263474
• PubChem CID: 22892799

CALCULATED PROPERTIES

• Acid pKa: 3.366134
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5356722
• LogD (pH = 7.4): 0.3933234
• Log P: 3.6436055
• Molar Refractivity: 85.2786 cm^3
• Polarizability: 33.267887 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - F678500

A fluorinated amino acid.