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

• ChemBase ID: 810114
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: C(=O)([C@H](CNC(=O)OCC1c2ccccc2c2ccccc12)Cc1cnccc1)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1cccnc1
• InChI: InChI=1S/C24H22N2O4/c27-23(28)17(12-16-6-5-11-25-13-16)14-26-24(29)30-15-22-20-9-3-1-7-18(20)19-8-2-4-10-21(19)22/h1-11,13,17,22H,12,14-15H2,(H,26,29)(H,27,28)/t17-/m0/s1
• InChIKey: GGTIJXPEZGDCOJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.927411
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1797674
• LogD (pH = 7.4): 0.5619949
• Log P: 2.7109563
• Molar Refractivity: 111.8962 cm^3
• Polarizability: 44.53316 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%