(3R)-3-(2H-1,3-benzodioxol-5-yl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase ID: 812823
• Molecular Formular: C25H21NO6
• Molecular Mass: 431.43734
• Monoisotopic Mass: 431.1368874
• SMILES: C(=O)(C[C@@H](NC(=O)OCC1c2ccccc2c2ccccc12)c1cc2c(OCO2)cc1)O
• Canonical SMILES: OC(=O)C[C@H](c1ccc2c(c1)OCO2)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H21NO6/c27-24(28)12-21(15-9-10-22-23(11-15)32-14-31-22)26-25(29)30-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-11,20-21H,12-14H2,(H,26,29)(H,27,28)/t21-/m1/s1
• InChIKey: LEQQCUYJHOCYJF-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC Traditional name: (3R)-3-(2H-1,3-benzodioxol-5-yl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: (R)-3-BENZO[1,3]DIOXOL-5-YL-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.8072498
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.4258454
• LogD (pH = 7.4): 0.8620009
• Log P: 4.1210394
• Molar Refractivity: 114.8323 cm^3
• Polarizability: 46.050457 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%