4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate

• ChemBase ID: 196779
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)CCCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2C)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-12-11-17(23)26-18-13(2)15(9-8-14(12)18)25-16(22)7-6-10-21-19(24)27-20(3,4)5/h8-9,11H,6-7,10H2,1-5H3,(H,21,24)
• InChIKey: ZVVZBMIDAHPZBM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 4-{[(tert-butoxy)carbonyl]amino}butanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 4-[(tert-butoxycarbonyl)amino]butanoate

Database IDs

• PubChem SID: 164252689
• PubChem CID: 1749579

CALCULATED PROPERTIES

• Acid pKa: 15.1092
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2970781
• LogD (pH = 7.4): 3.2970781
• Log P: 3.2970781
• Molar Refractivity: 99.6913 cm^3
• Polarizability: 38.569424 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