(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(3-fluorophenyl)butanoic acid

• ChemBase ID: 809451
• Molecular Formular: C25H22FNO4
• Molecular Mass: 419.4448832
• Monoisotopic Mass: 419.15328641
• SMILES: C(=O)([C@H](CCc1cc(ccc1)F)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1cccc(c1)F)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H22FNO4/c26-17-7-5-6-16(14-17)12-13-23(24(28)29)27-25(30)31-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-11,14,22-23H,12-13,15H2,(H,27,30)(H,28,29)/t23-/m0/s1
• InChIKey: USLBDGLIEZPUPZ-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(3-fluorophenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3-fluorophenyl)butanoic acid
• Synonyms: (S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4-(3-FLUORO-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8678052
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.6521733
• LogD (pH = 7.4): 2.0589874
• Log P: 5.288914
• Molar Refractivity: 114.0135 cm^3
• Polarizability: 45.07976 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%