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

• ChemBase ID: 195523
• Molecular Formular: C24H25NO6
• Molecular Mass: 423.4584
• Monoisotopic Mass: 423.16818753
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C24H25NO6/c1-14-11-17-20(15(2)13-19(26)29-17)18(12-14)30-22(27)21(16-9-7-6-8-10-16)25-23(28)31-24(3,4)5/h6-13,21H,1-5H3,(H,25,28)
• InChIKey: LUTWLQPXRMVMTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251433
• PubChem CID: 3788890

CALCULATED PROPERTIES

• Acid pKa: 12.882723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.7078333
• LogD (pH = 7.4): 4.7078323
• Log P: 4.707834
• Molar Refractivity: 114.5948 cm^3
• Polarizability: 44.447517 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds