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

• ChemBase ID: 182652
• Molecular Formular: C28H31NO9
• Molecular Mass: 525.54704
• Monoisotopic Mass: 525.19988158
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)CC(C)C)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C28H31NO9/c1-16(2)13-21(29-27(33)38-28(3,4)5)26(32)37-19-11-12-20-22(14-19)35-15-23(24(20)30)36-18-9-7-17(8-10-18)25(31)34-6/h7-12,14-16,21H,13H2,1-6H3,(H,29,33)
• InChIKey: UCQOTTPSSYEAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238562
• PubChem CID: 3833407

CALCULATED PROPERTIES

• Acid pKa: 12.8167515
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 5.2280884
• LogD (pH = 7.4): 5.228087
• Log P: 5.2280884
• Molar Refractivity: 137.0733 cm^3
• Polarizability: 53.271378 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