(2R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(4-fluorophenyl)methyl]propanoic acid

• ChemBase ID: 809828
• Molecular Formular: C25H22FNO4
• Molecular Mass: 419.4448832
• Monoisotopic Mass: 419.15328641
• SMILES: C(=O)([C@H](Cc1ccc(cc1)F)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@H](C(=O)O)Cc1ccc(cc1)F
• InChI: InChI=1S/C25H22FNO4/c26-18-11-9-16(10-12-18)13-17(24(28)29)14-27-25(30)31-15-23-21-7-3-1-5-19(21)20-6-2-4-8-22(20)23/h1-12,17,23H,13-15H2,(H,27,30)(H,28,29)/t17-/m1/s1
• InChIKey: LPKIKUCASWEZBA-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(4-fluorophenyl)methyl]propanoic acid
• IUPAC Traditional name: (2R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-[(4-fluorophenyl)methyl]propanoic acid
• Synonyms: (R)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-3-(4-FLUORO-PHENYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.2054653
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.664112
• LogD (pH = 7.4): 1.9478961
• Log P: 4.9776263
• Molar Refractivity: 114.2695 cm^3
• Polarizability: 45.079662 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%