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

• ChemBase ID: 809908
• Molecular Formular: C26H25NO5
• Molecular Mass: 431.4804
• Monoisotopic Mass: 431.17327291
• SMILES: C(=O)([C@H](Cc1ccc(cc1)OC)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1ccc(cc1)C[C@@H](C(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H25NO5/c1-31-19-12-10-17(11-13-19)14-18(25(28)29)15-27-26(30)32-16-24-22-8-4-2-6-20(22)21-7-3-5-9-23(21)24/h2-13,18,24H,14-16H2,1H3,(H,27,30)(H,28,29)/t18-/m1/s1
• InChIKey: MXXOXLANWBNXFB-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.1338134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2957397
• LogD (pH = 7.4): 1.5998735
• Log P: 4.6772532
• Molar Refractivity: 120.5163 cm^3
• Polarizability: 47.950542 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%