4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 197355
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCCCCNC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCCC(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C22H29NO6/c1-14-11-16(20-15(2)13-19(25)28-17(20)12-14)27-18(24)9-7-6-8-10-23-21(26)29-22(3,4)5/h11-13H,6-10H2,1-5H3,(H,23,26)
• InChIKey: DAXFMEBBACAOPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164253265
• PubChem CID: 1750946

CALCULATED PROPERTIES

• Acid pKa: 15.228519
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1862154
• LogD (pH = 7.4): 4.1862154
• Log P: 4.1862154
• Molar Refractivity: 108.8933 cm^3
• Polarizability: 42.238213 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds