methyl (3S)-5-(2,6-difluorophenoxy)-4-oxo-3-(quinolin-2-ylformamido)pentanoate

• ChemBase ID: 106595
• Molecular Formular: C22H18F2N2O5
• Molecular Mass: 428.3855264
• Monoisotopic Mass: 428.11837813
• SMILES: COC(=O)C[C@H](NC(=O)c1ccc2ccccc2n1)C(=O)COc1c(F)cccc1F
• Canonical SMILES: COC(=O)C[C@@H](C(=O)COc1c(F)cccc1F)NC(=O)c1ccc2c(n1)cccc2
• InChI: InChI=1S/C22H18F2N2O5/c1-30-20(28)11-18(19(27)12-31-21-14(23)6-4-7-15(21)24)26-22(29)17-10-9-13-5-2-3-8-16(13)25-17/h2-10,18H,11-12H2,1H3,(H,26,29)/t18-/m0/s1
• InChIKey: FFJXIOAFEQHMKU-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3S)-5-(2,6-difluorophenoxy)-4-oxo-3-(quinolin-2-ylformamido)pentanoate
• IUPAC Traditional name: methyl (3S)-5-(2,6-difluorophenoxy)-4-oxo-3-(quinolin-2-ylformamido)pentanoate
• Synonyms: Q-Asp(OMe)-OPH; Q-D(OMe)-OPH; Quinoline-Asp(OMe)-Difluorophenoxymethylketone

Database IDs

• PubChem SID: 162105970
• PubChem CID: 25108754

CALCULATED PROPERTIES

• Acid pKa: 14.952004
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.2738254
• LogD (pH = 7.4): 3.2738297
• Log P: 3.27383
• Molar Refractivity: 104.9114 cm^3
• Polarizability: 41.35415 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 03OPH011

A broad spectrum Caspase inhibitor for in vivo research