8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

• ChemBase ID: 197314
• Molecular Formular: C28H27NO7
• Molecular Mass: 489.51648
• Monoisotopic Mass: 489.17875221
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OC(=O)C(NC(=O)OCc1ccccc1)CCC)ccc(c3)OC
• Canonical SMILES: CCCC(C(=O)Oc1ccc2c(c1C)oc(=O)c1c2ccc(c1)OC)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C28H27NO7/c1-4-8-23(29-28(32)34-16-18-9-6-5-7-10-18)27(31)35-24-14-13-21-20-12-11-19(33-3)15-22(20)26(30)36-25(21)17(24)2/h5-7,9-15,23H,4,8,16H2,1-3H3,(H,29,32)
• InChIKey: UMVZGBBLXIXTBT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methoxy-4-methyl-6-oxo-6H-benzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate
• IUPAC Traditional name: 8-methoxy-4-methyl-6-oxobenzo[c]chromen-3-yl 2-{[(benzyloxy)carbonyl]amino}pentanoate

Database IDs

• PubChem SID: 164253224
• PubChem CID: 4315510

CALCULATED PROPERTIES

• Acid pKa: 12.932301
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.662675
• LogD (pH = 7.4): 5.662674
• Log P: 5.662675
• Molar Refractivity: 132.2345 cm^3
• Polarizability: 52.515045 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds