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

• ChemBase ID: 182260
• Molecular Formular: C23H23NO6
• Molecular Mass: 409.43182
• Monoisotopic Mass: 409.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H](NC(=O)OCc1ccccc1)C(C)C)C
• Canonical SMILES: O=C(N[C@@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)C(C)C)OCc1ccccc1
• InChI: InChI=1S/C23H23NO6/c1-14(2)21(24-23(27)28-13-16-7-5-4-6-8-16)22(26)29-17-9-10-18-15(3)11-20(25)30-19(18)12-17/h4-12,14,21H,13H2,1-3H3,(H,24,27)/t21-/m1/s1
• InChIKey: PLNCKJSPRXFUPA-OAQYLSRUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238170
• PubChem CID: 1377290

CALCULATED PROPERTIES

• Acid pKa: 12.959453
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3847556
• LogD (pH = 7.4): 4.3847547
• Log P: 4.3847556
• Molar Refractivity: 109.4922 cm^3
• Polarizability: 42.683983 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds