(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[2-(trifluoromethyl)phenyl]propanoic acid

• ChemBase ID: 813587
• Molecular Formular: C25H20F3NO4
• Molecular Mass: 455.4258096
• Monoisotopic Mass: 455.13444279
• SMILES: N([C@H](Cc1c(cccc1)C(F)(F)F)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccccc1C(F)(F)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H20F3NO4/c26-25(27,28)21-12-6-1-7-15(21)13-22(23(30)31)29-24(32)33-14-20-18-10-4-2-8-16(18)17-9-3-5-11-19(17)20/h1-12,20,22H,13-14H2,(H,29,32)(H,30,31)/t22-/m1/s1
• InChIKey: KSQOLKMHJFBQNA-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-[2-(trifluoromethyl)phenyl]propanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[2-(trifluoromethyl)phenyl]propanoic acid
• Synonyms: FMOC-D-2-TRIFLUOROMETHYLPHENYLALANINE

Database IDs

• CAS Number: 211637-74-0

CALCULATED PROPERTIES

• Acid pKa: 4.0135784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.083042
• LogD (pH = 7.4): 2.4282603
• Log P: 5.579492
• Molar Refractivity: 115.1698 cm^3
• Polarizability: 44.564503 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%