(2R)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(2-hydroxyphenyl)butanoic acid

• ChemBase ID: 809505
• Molecular Formular: C25H23NO5
• Molecular Mass: 417.45382
• Monoisotopic Mass: 417.15762284
• SMILES: C(=O)([C@@H](CCc1c(cccc1)O)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCc1ccccc1O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO5/c27-23-12-6-1-7-16(23)13-14-22(24(28)29)26-25(30)31-15-21-19-10-4-2-8-17(19)18-9-3-5-11-20(18)21/h1-12,21-22,27H,13-15H2,(H,26,30)(H,28,29)/t22-/m1/s1
• InChIKey: MWPMZYDPKMHNOZ-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.7110877
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.0544949
• LogD (pH = 7.4): 1.5370746
• Log P: 4.8426466
• Molar Refractivity: 115.778 cm^3
• Polarizability: 46.035397 Å^3
• Polar Surface Area: 95.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%