2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluoro-3-methylbutanoic acid

• ChemBase ID: 38618
• Molecular Formular: C20H18F3NO4
• Molecular Mass: 393.3564296
• Monoisotopic Mass: 393.11879272
• SMILES: C(C(C)C(F)(F)F)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(C(F)(F)F)C)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H18F3NO4/c1-11(20(21,22)23)17(18(25)26)24-19(27)28-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16-17H,10H2,1H3,(H,24,27)(H,25,26)
• InChIKey: MEKIPVHGUGHMCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluoro-3-methylbutanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,4,4-trifluoro-3-methylbutanoic acid
• Synonyms: Fmoc-4,4,4-trifluoro-DL-valine

Database IDs

• MDL Number: MFCD02682486
• PubChem SID: 161001925
• PubChem CID: 44891032

CALCULATED PROPERTIES

• Acid pKa: 3.9706845
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7471566
• LogD (pH = 7.4): 1.0835781
• Log P: 4.2853713
• Molar Refractivity: 94.3536 cm^3
• Polarizability: 36.9086 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false