3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate

• ChemBase ID: 195562
• Molecular Formular: C28H33NO6
• Molecular Mass: 479.56472
• Monoisotopic Mass: 479.23078778
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC(=O)CCCCCNC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: O=C(Oc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)CCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H33NO6/c1-19-22-15-14-21(18-24(22)34-26(31)23(19)17-20-11-7-5-8-12-20)33-25(30)13-9-6-10-16-29-27(32)35-28(2,3)4/h5,7-8,11-12,14-15,18H,6,9-10,13,16-17H2,1-4H3,(H,29,32)
• InChIKey: AULQKUNXVDLAIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl 6-{[(tert-butoxy)carbonyl]amino}hexanoate
• IUPAC Traditional name: 3-benzyl-4-methyl-2-oxochromen-7-yl 6-[(tert-butoxycarbonyl)amino]hexanoate

Database IDs

• PubChem SID: 164251472
• PubChem CID: 5221728

CALCULATED PROPERTIES

• Acid pKa: 15.261695
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.646717
• LogD (pH = 7.4): 5.646717
• Log P: 5.646717
• Molar Refractivity: 132.9052 cm^3
• Polarizability: 51.878654 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds