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

• ChemBase ID: 184810
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C(C)C)CC
• Canonical SMILES: CCc1cc2c(C)cc(=O)oc2cc1OC(=O)[C@@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-8-14-10-15-13(4)9-18(24)27-17(15)11-16(14)28-20(25)19(12(2)3)23-21(26)29-22(5,6)7/h9-12,19H,8H2,1-7H3,(H,23,26)/t19-/m1/s1
• InChIKey: JGLNGWSYZISEGU-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-4-methyl-2-oxo-2H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 6-ethyl-4-methyl-2-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164240720
• PubChem CID: 1555515

CALCULATED PROPERTIES

• Acid pKa: 13.120989
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.672232
• LogD (pH = 7.4): 4.6722317
• Log P: 4.672232
• Molar Refractivity: 108.3274 cm^3
• Polarizability: 42.235744 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds