4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 195560
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OC(=O)C(c1ccccc1)NC(=O)OC(C)(C)C)cc(c2)C
• InChI: InChI=1S/C25H27NO6/c1-6-16-14-20(27)30-18-12-15(2)13-19(21(16)18)31-23(28)22(17-10-8-7-9-11-17)26-24(29)32-25(3,4)5/h7-14,22H,6H2,1-5H3,(H,26,29)
• InChIKey: XLKFGMLQPYTTDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 4-ethyl-7-methyl-2-oxochromen-5-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

Database IDs

• PubChem SID: 164251470
• PubChem CID: 3777988

CALCULATED PROPERTIES

• Acid pKa: 12.928883
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.1524024
• LogD (pH = 7.4): 5.152401
• Log P: 5.1524024
• Molar Refractivity: 119.1958 cm^3
• Polarizability: 46.284927 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds