diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate

C28H33NO8S — CID 71204388

IUPACdiethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Sc2ccc(C(=O)COC(=O)CC)cc2)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C28H33NO8S/c1-5-25(32)37-18-24(31)21-10-14-23(15-11-21)38-22-12-8-20(9-13-22)16-17-28(29-19(4)30,26(33)35-6-2)27(34)36-7-3/h8-15H,5-7,16-18H2,1-4H3,(H,29,30)
InChIKeyUGYTWGUQJGZEDU-UHFFFAOYSA-N
MW543.64 g/mol
LogP3.91
Rot. Bonds14

About diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate

diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate (PubChem CID 71204388) has the molecular formula C28H33NO8S and a molecular weight of 543.64 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate
PubChem CID71204388
Molecular FormulaC28H33NO8S
Molecular Weight543.64 g/mol
Exact Mass543.19
IUPAC Namediethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(Sc2ccc(C(=O)COC(=O)CC)cc2)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C28H33NO8S/c1-5-25(32)37-18-24(31)21-10-14-23(15-11-21)38-22-12-8-20(9-13-22)16-17-28(29-19(4)30,26(33)35-6-2)27(34)36-7-3/h8-15H,5-7,16-18H2,1-4H3,(H,29,30)
InChIKeyUGYTWGUQJGZEDU-UHFFFAOYSA-N
XLogP3.91
TPSA125.07 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.64
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate
CID 71204378
diethyl 2-acetamido-2-[2-[4-[4-(2-propan-2-yl-1,3-oxazol-4-yl)phenyl]sulfanylphenyl]ethyl]propanedioate
CID 71204335
diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
CID 10807990
diethyl 2-acetamido-2-[2-[4-(3-trimethylsilylpropoxy)phenyl]ethyl]propanedioate
CID 139768355
diethyl 2-acetamido-2-[2-[4-(7-trimethylsilylheptoxy)phenyl]ethyl]propanedioate
CID 139768327
diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate
CID 71204359
ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
CID 59753140
diethyl 2-acetamido-2-[2-[4-[4-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate
CID 139768269
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
diethyl 2-acetamido-2-[2-(2-methylphenyl)-2-oxoethyl]propanedioate
CID 23201587
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
[2-oxo-2-[4-(trifluoromethylsulfanyl)phenyl]ethyl] acetate
CID 146008528

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate (CID 71204388) is diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate is CCOC(=O)C(CCc1ccc(Sc2ccc(C(=O)COC(=O)CC)cc2)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate?
The InChIKey is UGYTWGUQJGZEDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO8S/c1-5-25(32)37-18-24(31)21-10-14-23(15-11-21)38-22-12-8-20(9-13-22)16-17-28(29-19(4)30,26(33)35-6-2)27(34)36-7-3/h8-15H,5-7,16-18H2,1-4H3,(H,29,30).
What are the key properties of diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate?
diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate has a molecular weight of 543.64 g/mol, XLogP of 3.91, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate is sourced from PubChem (CID 71204388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).