8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 196176
• Molecular Formular: C29H27NO6
• Molecular Mass: 485.52778
• Monoisotopic Mass: 485.18383759
• SMILES: c12c(c(cc(=O)o2)CCC)ccc(c1C)OC(=O)C(NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2C)OC(=O)C(c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C29H27NO6/c1-3-10-22-17-25(31)36-27-19(2)24(16-15-23(22)27)35-28(32)26(21-13-8-5-9-14-21)30-29(33)34-18-20-11-6-4-7-12-20/h4-9,11-17,26H,3,10,18H2,1-2H3,(H,30,33)
• InChIKey: LZMKEXFBIPUAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-2-oxo-4-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 8-methyl-2-oxo-4-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-2-phenylacetate

Database IDs

• PubChem SID: 164252086
• PubChem CID: 5193983

CALCULATED PROPERTIES

• Acid pKa: 12.792297
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.267484
• LogD (pH = 7.4): 6.2674828
• Log P: 6.267484
• Molar Refractivity: 134.6038 cm^3
• Polarizability: 52.180088 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds