methyl 4-({7-[(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate

• ChemBase ID: 183407
• Molecular Formular: C31H29NO9
• Molecular Mass: 559.56326
• Monoisotopic Mass: 559.18423151
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1ccccc1)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C31H29NO9/c1-31(2,3)41-30(36)32-24(16-19-8-6-5-7-9-19)29(35)40-22-14-15-23-25(17-22)38-18-26(27(23)33)39-21-12-10-20(11-13-21)28(34)37-4/h5-15,17-18,24H,16H2,1-4H3,(H,32,36)
• InChIKey: GUIXLSFKHXPFFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({7-[(2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl)oxy]-4-oxo-4H-chromen-3-yl}oxy)benzoate
• IUPAC Traditional name: methyl 4-{[7-({2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl}oxy)-4-oxochromen-3-yl]oxy}benzoate

Database IDs

• PubChem SID: 164239317
• PubChem CID: 5169538

CALCULATED PROPERTIES

• Acid pKa: 12.788757
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.630305
• LogD (pH = 7.4): 5.6303034
• Log P: 5.630305
• Molar Refractivity: 148.0187 cm^3
• Polarizability: 57.31218 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds