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

• ChemBase ID: 181718
• Molecular Formular: C31H31NO9
• Molecular Mass: 561.57914
• Monoisotopic Mass: 561.19988158
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2O)OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1c(C)oc2c(c1=O)c(O)cc(c2)OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H31NO9/c1-18-28(39-21-13-11-20(37-5)12-14-21)27(34)26-24(33)16-22(17-25(26)38-18)40-29(35)23(15-19-9-7-6-8-10-19)32-30(36)41-31(2,3)4/h6-14,16-17,23,33H,15H2,1-5H3,(H,32,36)
• InChIKey: PVKNODMUWFWAPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxo-4H-chromen-7-yl 2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 5-hydroxy-3-(4-methoxyphenoxy)-2-methyl-4-oxochromen-7-yl 2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoate

Database IDs

• PubChem SID: 164237628
• PubChem CID: 5921850

CALCULATED PROPERTIES

• Acid pKa: 7.9153
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 6.016012
• LogD (pH = 7.4): 5.9030876
• Log P: 6.017664
• Molar Refractivity: 150.2566 cm^3
• Polarizability: 57.85489 Å^3
• Polar Surface Area: 129.62 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: *-L-isomers
• Classification: Rare Derivatives of Natural Compounds