6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

• ChemBase ID: 181684
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)CC(C)C)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@H](NC(=O)OCc1ccccc1)CC(C)C
• InChI: InChI=1S/C26H29NO6/c1-5-19-13-20-17(4)12-24(28)32-23(20)14-22(19)33-25(29)21(11-16(2)3)27-26(30)31-15-18-9-7-6-8-10-18/h6-10,12-14,16,21H,5,11,15H2,1-4H3,(H,27,30)/t21-/m1/s1
• InChIKey: WRRHONVGDLTGRU-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate
• IUPAC Traditional name: 6-ethyl-4-methyl-2-oxochromen-7-yl (2R)-2-{[(benzyloxy)carbonyl]amino}-4-methylpentanoate

Database IDs

• PubChem SID: 164237594
• PubChem CID: 1555522

CALCULATED PROPERTIES

• Acid pKa: 13.133688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.7093606
• LogD (pH = 7.4): 5.70936
• Log P: 5.7093606
• Molar Refractivity: 123.8124 cm^3
• Polarizability: 48.121044 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds