diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

C35H59NO9S — CID 90219303

IUPACdiethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C35H59NO9S/c1-7-42-31(37)35(32(38)43-8-2,36-33(39)45-34(4,5)6)27-21-19-17-15-13-11-9-10-12-14-16-18-20-22-28-44-46(40,41)30-25-23-29(3)24-26-30/h23-26H,7-22,27-28H2,1-6H3,(H,36,39)
InChIKeyUCCXYRNDSVJVKM-UHFFFAOYSA-N
MW669.92 g/mol
LogP7.94
Rot. Bonds24

About diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate

diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (PubChem CID 90219303) has the molecular formula C35H59NO9S and a molecular weight of 669.92 g/mol. Its IUPAC name is diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.

Molecular Properties

Compound Namediethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
PubChem CID90219303
Molecular FormulaC35H59NO9S
Molecular Weight669.92 g/mol
Exact Mass669.39
IUPAC Namediethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
SMILESCCOC(=O)C(CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC
InChIInChI=1S/C35H59NO9S/c1-7-42-31(37)35(32(38)43-8-2,36-33(39)45-34(4,5)6)27-21-19-17-15-13-11-9-10-12-14-16-18-20-22-28-44-46(40,41)30-25-23-29(3)24-26-30/h23-26H,7-22,27-28H2,1-6H3,(H,36,39)
InChIKeyUCCXYRNDSVJVKM-UHFFFAOYSA-N
XLogP7.94
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.92
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The IUPAC name of diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate (CID 90219303) is diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate.
What is the SMILES notation for diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The canonical SMILES for diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is CCOC(=O)C(CCCCCCCCCCCCCCCCOS(=O)(=O)c1ccc(C)cc1)(NC(=O)OC(C)(C)C)C(=O)OCC.
What is the InChIKey of diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
The InChIKey is UCCXYRNDSVJVKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H59NO9S/c1-7-42-31(37)35(32(38)43-8-2,36-33(39)45-34(4,5)6)27-21-19-17-15-13-11-9-10-12-14-16-18-20-22-28-44-46(40,41)30-25-23-29(3)24-26-30/h23-26H,7-22,27-28H2,1-6H3,(H,36,39).
What are the key properties of diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate?
diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate has a molecular weight of 669.92 g/mol, XLogP of 7.94, 24 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[16-(4-methylphenyl)sulfonyloxyhexadecyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate is sourced from PubChem (CID 90219303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).