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

• ChemBase ID: 812564
• Molecular Formular: C24H20FNO4
• Molecular Mass: 405.4183032
• Monoisotopic Mass: 405.13763635
• SMILES: C(=O)(C[C@H](c1c(cccc1)F)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: OC(=O)C[C@H](c1ccccc1F)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H20FNO4/c25-21-12-6-5-11-19(21)22(13-23(27)28)26-24(29)30-14-20-17-9-3-1-7-15(17)16-8-2-4-10-18(16)20/h1-12,20,22H,13-14H2,(H,26,29)(H,27,28)/t22-/m1/s1
• InChIKey: LYKQNUSJPNQQLZ-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(2-fluorophenyl)propanoic acid
• IUPAC Traditional name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(2-fluorophenyl)propanoic acid
• Synonyms: FMOC-(R)-3-AMINO-3-(2-FLUORO-PHENYL)-PROPIONIC ACID

Database IDs

• CAS Number: 511272-50-7

CALCULATED PROPERTIES

• Acid pKa: 4.1600246
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2839186
• LogD (pH = 7.4): 1.5802535
• Log P: 4.6405077
• Molar Refractivity: 109.2818 cm^3
• Polarizability: 43.23625 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%