5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 182455
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12c(=O)cc(oc1cc(cc2O)OC(=O)CCNC(=O)OC(C)(C)C)c1ccccc1
• Canonical SMILES: O=C(Oc1cc(O)c2c(c1)oc(cc2=O)c1ccccc1)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H23NO7/c1-23(2,3)31-22(28)24-10-9-20(27)29-15-11-16(25)21-17(26)13-18(30-19(21)12-15)14-7-5-4-6-8-14/h4-8,11-13,25H,9-10H2,1-3H3,(H,24,28)
• InChIKey: XNHRQQRPPJNDKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-4-oxo-2-phenyl-4H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 5-hydroxy-4-oxo-2-phenylchromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164238365
• PubChem CID: 5541183

CALCULATED PROPERTIES

• Acid pKa: 8.121993
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.7250338
• LogD (pH = 7.4): 3.6513114
• Log P: 3.726061
• Molar Refractivity: 113.0166 cm^3
• Polarizability: 43.298035 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds