4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 196906
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)CCNC(=O)OC(C)(C)C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2
• InChI: InChI=1S/C19H23NO6/c1-11-8-13(17-12(2)10-16(22)25-14(17)9-11)24-15(21)6-7-20-18(23)26-19(3,4)5/h8-10H,6-7H2,1-5H3,(H,20,23)
• InChIKey: NKYYMMCHFHVKIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164252816
• PubChem CID: 1749898

CALCULATED PROPERTIES

• Acid pKa: 14.670912
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.008417
• LogD (pH = 7.4): 3.008417
• Log P: 3.008417
• Molar Refractivity: 94.9363 cm^3
• Polarizability: 36.736668 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