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

• ChemBase ID: 809533
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: C(=O)([C@@H](CCc1ccc(cc1)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1ccc(cc1)CC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO5/c1-31-18-13-10-17(11-14-18)12-15-24(25(28)29)27-26(30)32-16-23-21-8-4-2-6-19(21)20-7-3-5-9-22(20)23/h2-11,13-14,23-24H,12,15-16H2,1H3,(H,27,30)(H,28,29)/t24-/m1/s1
• InChIKey: QVVNDZDIQBDWQL-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.6365612
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1284654
• LogD (pH = 7.4): 1.658612
• Log P: 4.9885406
• Molar Refractivity: 120.2603 cm^3
• Polarizability: 47.950653 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%