3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 196209
• Molecular Formular: C26H29NO6
• Molecular Mass: 451.51156
• Monoisotopic Mass: 451.19948765
• SMILES: c1(c(c(=O)oc2c1c(OC(=O)CCNC(=O)OC(C)(C)C)cc(c2)C)Cc1ccccc1)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCC(=O)Oc1cc(C)cc2c1c(C)c(c(=O)o2)Cc1ccccc1
• InChI: InChI=1S/C26H29NO6/c1-16-13-20(31-22(28)11-12-27-25(30)33-26(3,4)5)23-17(2)19(24(29)32-21(23)14-16)15-18-9-7-6-8-10-18/h6-10,13-14H,11-12,15H2,1-5H3,(H,27,30)
• InChIKey: SSOZZZCZXFVIAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4,7-dimethyl-2-oxo-2H-chromen-5-yl 3-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3-benzyl-4,7-dimethyl-2-oxochromen-5-yl 3-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164252119
• PubChem CID: 1800320

CALCULATED PROPERTIES

• Acid pKa: 14.677634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.98234
• LogD (pH = 7.4): 4.98234
• Log P: 4.98234
• Molar Refractivity: 123.9894 cm^3
• Polarizability: 48.126484 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