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

• ChemBase ID: 809820
• Molecular Formular: C25H22FNO4
• Molecular Mass: 419.4448832
• Monoisotopic Mass: 419.15328641
• SMILES: C(=O)([C@@H](Cc1cc(ccc1)F)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1cccc(c1)F
• InChI: InChI=1S/C25H22FNO4/c26-18-7-5-6-16(13-18)12-17(24(28)29)14-27-25(30)31-15-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-11,13,17,23H,12,14-15H2,(H,27,30)(H,28,29)/t17-/m0/s1
• InChIKey: QZIRURDGMVMQFK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.205506
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6641502
• LogD (pH = 7.4): 1.9479237
• Log P: 4.9776263
• Molar Refractivity: 114.2695 cm^3
• Polarizability: 45.079655 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%