(2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(3,4,5-trimethoxyphenyl)butanoic acid

• ChemBase ID: 809727
• Molecular Formular: C28H29NO7
• Molecular Mass: 491.53236
• Monoisotopic Mass: 491.19440227
• SMILES: C(=O)([C@H](CCc1cc(c(c(c1)OC)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1c(OC)cc(cc1OC)CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO7/c1-33-24-14-17(15-25(34-2)26(24)35-3)12-13-23(27(30)31)29-28(32)36-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,14-15,22-23H,12-13,16H2,1-3H3,(H,29,32)(H,30,31)/t23-/m0/s1
• InChIKey: JLAKRGWHISJZMB-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-(3,4,5-trimethoxyphenyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(3,4,5-trimethoxyphenyl)butanoic acid
• Synonyms: (S)-2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-4-(3,4,5-TRIMETHOXY-PHENYL)-BUTYRIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4408069
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.624695
• LogD (pH = 7.4): 1.2809643
• Log P: 4.673198
• Molar Refractivity: 133.1867 cm^3
• Polarizability: 52.98809 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%