(2S)-4-(2,5-dimethoxyphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid

• ChemBase ID: 809685
• Molecular Formular: C27H27NO6
• Molecular Mass: 461.50638
• Monoisotopic Mass: 461.18383759
• SMILES: C(=O)([C@H](CCc1c(ccc(c1)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1ccc(c(c1)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OC
• InChI: InChI=1S/C27H27NO6/c1-32-18-12-14-25(33-2)17(15-18)11-13-24(26(29)30)28-27(31)34-16-23-21-9-5-3-7-19(21)20-8-4-6-10-22(20)23/h3-10,12,14-15,23-24H,11,13,16H2,1-2H3,(H,28,31)(H,29,30)/t24-/m0/s1
• InChIKey: IYUJPDZRSACAKP-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(2,5-dimethoxyphenyl)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)butanoic acid
• IUPAC Traditional name: (2S)-4-(2,5-dimethoxyphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-4-(2,5-DIMETHOXY-PHENYL)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6231565
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.9578552
• LogD (pH = 7.4): 1.4960515
• Log P: 4.8308697
• Molar Refractivity: 126.7235 cm^3
• Polarizability: 50.463753 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%