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

• ChemBase ID: 196531
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CCNC(=O)OC(C)(C)C)cc2)C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)C)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-11-12(2)17(22)25-15-10-13(6-7-14(11)15)24-16(21)8-9-20-18(23)26-19(3,4)5/h6-7,10H,8-9H2,1-5H3,(H,20,23)
• InChIKey: QWYZDBZOPRHKNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252441
• PubChem CID: 1801096

CALCULATED PROPERTIES

• Acid pKa: 14.391962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8905458
• LogD (pH = 7.4): 2.8905458
• Log P: 2.890546
• Molar Refractivity: 94.2522 cm^3
• Polarizability: 36.808495 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