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

• ChemBase ID: 812531
• Molecular Formular: C23H20N2O4
• Molecular Mass: 388.4159
• Monoisotopic Mass: 388.14230713
• SMILES: C(=O)(C[C@@H](c1cnccc1)NC(=O)OCC1c2ccccc2c2c1cccc2)O
• Canonical SMILES: O=C(N[C@H](c1cccnc1)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H20N2O4/c26-22(27)12-21(15-6-5-11-24-13-15)25-23(28)29-14-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-11,13,20-21H,12,14H2,(H,25,28)(H,26,27)/t21-/m0/s1
• InChIKey: IZXATJNDHWFETN-NRFANRHFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(pyridin-3-yl)propanoic acid
• Synonyms: FMOC-(S)-3-AMINO-3-(3-PYRIDYL)-PROPIONIC ACID

Database IDs

• CAS Number: 507472-06-2

CALCULATED PROPERTIES

• Acid pKa: 3.8742533
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7941189
• LogD (pH = 7.4): 0.17662655
• Log P: 2.407218
• Molar Refractivity: 106.9085 cm^3
• Polarizability: 42.687706 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%