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

• ChemBase ID: 198381
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCCNC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)CCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-12-10-17(22)25-15-11-13(7-8-14(12)15)24-16(21)6-5-9-20-18(23)26-19(2,3)4/h7-8,10-11H,5-6,9H2,1-4H3,(H,20,23)
• InChIKey: UWCMLPHGDFDBEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254291
• PubChem CID: 1802204

CALCULATED PROPERTIES

• Acid pKa: 15.001782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7836566
• LogD (pH = 7.4): 2.7836566
• Log P: 2.7836566
• Molar Refractivity: 94.6501 cm^3
• Polarizability: 36.808765 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