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

• ChemBase ID: 809671
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: C(=O)([C@H](CCc1c(c(ccc1)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1c(CC[C@@H](C(=O)O)NC(=O)OCC2c3ccccc3c3c2cccc3)cccc1OC
• InChI: InChI=1S/C27H27NO6/c1-32-24-13-7-8-17(25(24)33-2)14-15-23(26(29)30)28-27(31)34-16-22-20-11-5-3-9-18(20)19-10-4-6-12-21(19)22/h3-13,22-23H,14-16H2,1-2H3,(H,28,31)(H,29,30)/t23-/m0/s1
• InChIKey: NHUTVRXMNFBECT-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.6372793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9714875
• LogD (pH = 7.4): 1.5012053
• Log P: 4.8308697
• Molar Refractivity: 126.7235 cm^3
• Polarizability: 50.466206 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%