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

• ChemBase ID: 181957
• Molecular Formular: C28H25NO7
• Molecular Mass: 487.5006
• Monoisotopic Mass: 487.16310215
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)c1ccccc1)cc2)Oc1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)NC(c1ccccc1)C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1
• InChI: InChI=1S/C28H25NO7/c1-28(2,3)36-27(32)29-24(18-10-6-4-7-11-18)26(31)35-20-14-15-21-22(16-20)33-17-23(25(21)30)34-19-12-8-5-9-13-19/h4-17,24H,1-3H3,(H,29,32)
• InChIKey: ODUFAHFOQVUHPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237867
• PubChem CID: 3841465

CALCULATED PROPERTIES

• Acid pKa: 12.566649
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 5.3381667
• LogD (pH = 7.4): 5.338164
• Log P: 5.3381667
• Molar Refractivity: 131.2384 cm^3
• Polarizability: 51.015377 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds