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

• ChemBase ID: 195420
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CNC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C19H23NO6/c1-5-6-12-9-16(21)25-15-10-13(7-8-14(12)15)24-17(22)11-20-18(23)26-19(2,3)4/h7-10H,5-6,11H2,1-4H3,(H,20,23)
• InChIKey: ZFEOWFXBRIOYAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251330
• PubChem CID: 1748918

CALCULATED PROPERTIES

• Acid pKa: 12.861797
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.14712
• LogD (pH = 7.4): 3.1471188
• Log P: 3.14712
• Molar Refractivity: 94.3977 cm^3
• Polarizability: 36.80848 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