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

• ChemBase ID: 809712
• Molecular Formular: C28H29NO7
• Molecular Mass: 491.53236
• Monoisotopic Mass: 491.19440227
• SMILES: C(=O)([C@@H](CCc1c(c(c(cc1)OC)OC)OC)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: COc1ccc(c(c1OC)OC)CC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO7/c1-33-24-15-13-17(25(34-2)26(24)35-3)12-14-23(27(30)31)29-28(32)36-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,13,15,22-23H,12,14,16H2,1-3H3,(H,29,32)(H,30,31)/t23-/m1/s1
• InChIKey: RVFHVFDWKLLWIT-HSZRJFAPSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.4414554
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.6253166
• LogD (pH = 7.4): 1.28114
• Log P: 4.673198
• Molar Refractivity: 133.1867 cm^3
• Polarizability: 52.988213 Å^3
• Polar Surface Area: 103.32 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%