4-methyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 180907
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)cc2C)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H21NO6/c1-11-9-16(21)24-14-10-12(5-6-13(11)14)23-15(20)7-8-19-17(22)25-18(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)
• InChIKey: BYEPYTRVWTXCMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164236817
• PubChem CID: 1747731

CALCULATED PROPERTIES

• Acid pKa: 14.393849
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4949954
• LogD (pH = 7.4): 2.4949954
• Log P: 2.4949956
• Molar Refractivity: 89.8951 cm^3
• Polarizability: 34.9769 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds