3,4-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 196284
• Molecular Formular: C22H29NO6
• Molecular Mass: 403.46876
• Monoisotopic Mass: 403.19948765
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CCCCCNC(=O)OC(C)(C)C)cc2)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H29NO6/c1-14-15(2)20(25)28-18-13-16(10-11-17(14)18)27-19(24)9-7-6-8-12-23-21(26)29-22(3,4)5/h10-11,13H,6-9,12H2,1-5H3,(H,23,26)
• InChIKey: KITUDSIHDQMMNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3,4-dimethyl-2-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164252194
• PubChem CID: 1800502

CALCULATED PROPERTIES

• Acid pKa: 15.26247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0683446
• LogD (pH = 7.4): 4.0683446
• Log P: 4.0683446
• Molar Refractivity: 108.2092 cm^3
• Polarizability: 42.31082 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