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

• ChemBase ID: 197630
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CCCNC(=O)OC(C)(C)C)cc2)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-12-13(2)18(23)26-16-11-14(8-9-15(12)16)25-17(22)7-6-10-21-19(24)27-20(3,4)5/h8-9,11H,6-7,10H2,1-5H3,(H,21,24)
• InChIKey: YKZJUWKNEBJGCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253540
• PubChem CID: 1751421

CALCULATED PROPERTIES

• Acid pKa: 14.999694
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.179207
• LogD (pH = 7.4): 3.179207
• Log P: 3.179207
• Molar Refractivity: 99.0072 cm^3
• Polarizability: 38.641575 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