(3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-2-yl)propanoic acid

• ChemBase ID: 812558
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: C(=O)(C[C@H](c1ncccc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: OC(=O)C[C@H](c1ccccn1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H20N2O4/c26-22(27)13-21(20-11-5-6-12-24-20)25-23(28)29-14-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-12,19,21H,13-14H2,(H,25,28)(H,26,27)/t21-/m1/s1
• InChIKey: LCSLKNWMYOONQH-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-2-yl)propanoic acid
• IUPAC Traditional name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid
• Synonyms: (R)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-PYRIDIN-2-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6699898
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9464793
• LogD (pH = 7.4): 0.32920548
• Log P: 2.8881028
• Molar Refractivity: 106.4614 cm^3
• Polarizability: 42.688652 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%