(2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(pyridin-4-yl)methyl]propanoic acid

• ChemBase ID: 810121
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: C(=O)([C@H](CNC(=O)OCC1c2ccccc2c2ccccc12)Cc1ccncc1)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccncc1
• InChI: InChI=1S/C24H22N2O4/c27-23(28)17(13-16-9-11-25-12-10-16)14-26-24(29)30-15-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-12,17,22H,13-15H2,(H,26,29)(H,27,28)/t17-/m0/s1
• InChIKey: GHMLGGDNHSFPRJ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-2-[(pyridin-4-yl)methyl]propanoic acid
• IUPAC Traditional name: (2S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-(pyridin-4-ylmethyl)propanoic acid
• Synonyms: (S)-3-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-2-PYRIDIN-4-YLMETHYL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.941292
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.197738
• LogD (pH = 7.4): 0.5917626
• Log P: 2.4932702
• Molar Refractivity: 111.8962 cm^3
• Polarizability: 44.533005 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%