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

• ChemBase ID: 182193
• Molecular Formular: C21H27NO6
• Molecular Mass: 389.44218
• Monoisotopic Mass: 389.18383759
• SMILES: c1(=O)c(c(c2c(o1)cc(OC(=O)CCNC(=O)OC(C)(C)C)cc2)C)CCC
• Canonical SMILES: CCCc1c(=O)oc2c(c1C)ccc(c2)OC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H27NO6/c1-6-7-16-13(2)15-9-8-14(12-17(15)27-19(16)24)26-18(23)10-11-22-20(25)28-21(3,4)5/h8-9,12H,6-7,10-11H2,1-5H3,(H,22,25)
• InChIKey: UQSKGVZIVHAJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238103
• PubChem CID: 3773001

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): 3.7796834
• LogD (pH = 7.4): 3.7796834
• Log P: 3.7796834
• Molar Refractivity: 103.4542 cm^3
• Polarizability: 40.47567 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 14.391672
• H Acceptors: 3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds