3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate

• ChemBase ID: 195361
• Molecular Formular: C25H27NO6
• Molecular Mass: 437.48498
• Monoisotopic Mass: 437.18383759
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)Oc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C25H27NO6/c1-14-15(2)22(27)31-21-16(3)19(13-12-18(14)21)30-23(28)20(17-10-8-7-9-11-17)26-24(29)32-25(4,5)6/h7-13,20H,1-6H3,(H,26,29)
• InChIKey: ZUIKATCYWPUHEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4,8-trimethyl-2-oxo-2H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-2-phenylacetate
• IUPAC Traditional name: 3,4,8-trimethyl-2-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-2-phenylacetate

Database IDs

• PubChem SID: 164251271
• PubChem CID: 3784579

CALCULATED PROPERTIES

• Acid pKa: 12.822301
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.103384
• LogD (pH = 7.4): 5.1033826
• Log P: 5.103384
• Molar Refractivity: 118.9519 cm^3
• Polarizability: 46.28474 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds