4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 197208
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12c(c(cc(=O)o2)C)ccc(c1C)OC(=O)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(Oc1ccc2c(c1C)oc(=O)cc2C)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-11-10-16(22)25-17-12(2)14(7-6-13(11)17)24-15(21)8-9-20-18(23)26-19(3,4)5/h6-7,10H,8-9H2,1-5H3,(H,20,23)
• InChIKey: JWKOXQZOFBRWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,8-dimethyl-2-oxo-2H-chromen-7-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4,8-dimethyl-2-oxochromen-7-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164253118
• PubChem CID: 1750633

CALCULATED PROPERTIES

• Acid pKa: 14.498226
• 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: 36.73662 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