4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate

• ChemBase ID: 197589
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-8-14-11-17(24)28-19-13(4)16(10-9-15(14)19)27-20(25)18(12(2)3)23-21(26)29-22(5,6)7/h9-12,18H,8H2,1-7H3,(H,23,26)/t18-/m0/s1
• InChIKey: HFSMPEMDAZZDFA-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanoate
• IUPAC Traditional name: 4-ethyl-8-methyl-2-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164253499
• PubChem CID: 1751351

CALCULATED PROPERTIES

• Acid pKa: 13.018085
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.672232
• LogD (pH = 7.4): 4.672231
• Log P: 4.672232
• Molar Refractivity: 108.3274 cm^3
• Polarizability: 42.23785 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: L-isomer
• Classification: Derivatives & analogs of Natural Compounds