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

• ChemBase ID: 810039
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: C(=O)([C@@H](Cc1cc(c(cc1)OC)OC)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1cc(ccc1OC)C[C@H](C(=O)O)CNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H27NO6/c1-32-24-12-11-17(14-25(24)33-2)13-18(26(29)30)15-28-27(31)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-12,14,18,23H,13,15-16H2,1-2H3,(H,28,31)(H,29,30)/t18-/m0/s1
• InChIKey: ZGOFWUMBCCURJY-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 4.005204
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0150962
• LogD (pH = 7.4): 1.3635048
• Log P: 4.519582
• Molar Refractivity: 126.9795 cm^3
• Polarizability: 50.465954 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%