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

• ChemBase ID: 811126
• Molecular Formular: C27H22N2O4
• Molecular Mass: 438.47458
• Monoisotopic Mass: 438.15795719
• SMILES: C(=O)(C(Cc1c2c(cccc2)ncc1)NC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(NC(C(=O)O)Cc1ccnc2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H22N2O4/c30-26(31)25(15-17-13-14-28-24-12-6-5-7-18(17)24)29-27(32)33-16-23-21-10-3-1-8-19(21)20-9-2-4-11-22(20)23/h1-14,23,25H,15-16H2,(H,29,32)(H,30,31)
• InChIKey: UILNMPKRVDFFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-3-(quinolin-4-yl)propanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(quinolin-4-yl)propanoic acid
• Synonyms: 2-(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-3-QUINOLIN-4-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.6983304
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.159609
• LogD (pH = 7.4): 1.6140227
• Log P: 3.9624553
• Molar Refractivity: 123.1174 cm^3
• Polarizability: 50.23685 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%