4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

• ChemBase ID: 184122
• Molecular Formular: C30H29NO6
• Molecular Mass: 499.55436
• Monoisotopic Mass: 499.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)C(NC(=O)OCc1ccccc1)Cc1ccccc1)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)C(Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C30H29NO6/c1-3-10-25-20(2)24-16-15-23(18-27(24)37-28(25)32)36-29(33)26(17-21-11-6-4-7-12-21)31-30(34)35-19-22-13-8-5-9-14-22/h4-9,11-16,18,26H,3,10,17,19H2,1-2H3,(H,31,34)
• InChIKey: HQGDOLBKDPBGTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-2-oxo-3-propyl-2H-chromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate
• IUPAC Traditional name: 4-methyl-2-oxo-3-propylchromen-7-yl 2-{[(benzyloxy)carbonyl]amino}-3-phenylpropanoate

Database IDs

• PubChem SID: 164240032
• PubChem CID: 4221620

CALCULATED PROPERTIES

• Acid pKa: 12.928365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.438275
• LogD (pH = 7.4): 6.4382734
• Log P: 6.438275
• Molar Refractivity: 138.6747 cm^3
• Polarizability: 54.098907 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds