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

• ChemBase ID: 196922
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C)CCC
• Canonical SMILES: CCCc1cc(=O)oc2c1ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6/c1-5-6-13-11-18(23)26-16-12-14(7-8-15(13)16)25-17(22)9-10-21-19(24)27-20(2,3)4/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,21,24)
• InChIKey: RRMYXTSWILHSSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252832
• PubChem CID: 1749922

CALCULATED PROPERTIES

• Acid pKa: 14.392706
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3841329
• LogD (pH = 7.4): 3.3841329
• Log P: 3.3841329
• Molar Refractivity: 99.0971 cm^3
• Polarizability: 38.64167 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds