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

• ChemBase ID: 811121
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: C(=O)(C(Cc1cc2c(cccc2)nc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1cnc2c(c1)cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H22N2O4/c30-26(31)25(14-17-13-18-7-1-6-12-24(18)28-15-17)29-27(32)33-16-23-21-10-4-2-8-19(21)20-9-3-5-11-22(20)23/h1-13,15,23,25H,14,16H2,(H,29,32)(H,30,31)
• InChIKey: HZZZBOUYIXBVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 3.6644695
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.1548383
• LogD (pH = 7.4): 1.6074767
• Log P: 4.033874
• Molar Refractivity: 123.1174 cm^3
• Polarizability: 50.236603 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%