2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid

• ChemBase ID: 38623
• Molecular Formular: C21H20F3NO4
• Molecular Mass: 407.3830096
• Monoisotopic Mass: 407.13444279
• SMILES: C(C(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(C)C(F)(F)F
• Canonical SMILES: O=C(NC(C(=O)O)CC(C(F)(F)F)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H20F3NO4/c1-12(21(22,23)24)10-18(19(26)27)25-20(28)29-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17-18H,10-11H2,1H3,(H,25,28)(H,26,27)
• InChIKey: QITBKIGOBMSJBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5,5,5-trifluoro-4-methylpentanoic acid
• Synonyms: Fmoc-5,5,5-trifluoro-DL-leucine

Database IDs

• CAS Number: 777946-04-0
• MDL Number: MFCD02682484
• PubChem SID: 161001930
• PubChem CID: 44891037

CALCULATED PROPERTIES

• Acid pKa: 4.051571
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.116685
• LogD (pH = 7.4): 1.4479731
• Log P: 4.5767217
• Molar Refractivity: 99.1086 cm^3
• Polarizability: 38.73221 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false