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

• ChemBase ID: 182036
• Molecular Formular: C27H29NO9
• Molecular Mass: 511.52046
• Monoisotopic Mass: 511.18423151
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)C(C)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H29NO9/c1-15(2)22(28-26(32)37-27(3,4)5)25(31)36-18-11-12-19-20(13-18)34-14-21(23(19)29)35-17-9-7-16(8-10-17)24(30)33-6/h7-15,22H,1-6H3,(H,28,32)
• InChIKey: KJKFXXMBGHAPJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237946
• PubChem CID: 4518320

CALCULATED PROPERTIES

• Acid pKa: 12.738414
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.8614736
• LogD (pH = 7.4): 4.861472
• Log P: 4.8614736
• Molar Refractivity: 132.3953 cm^3
• Polarizability: 51.43939 Å^3
• Polar Surface Area: 126.46 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds