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

C17H23NO5S — CID 10807990

IUPACdiethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(S)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H23NO5S/c1-4-22-15(20)17(18-12(3)19,16(21)23-5-2)11-10-13-6-8-14(24)9-7-13/h6-9,24H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyDBLAFDQJPVXABP-UHFFFAOYSA-N
MW353.44 g/mol
LogP1.91
Rot. Bonds8

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

diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate (PubChem CID 10807990) has the molecular formula C17H23NO5S and a molecular weight of 353.44 g/mol. Its IUPAC name is diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
PubChem CID10807990
Molecular FormulaC17H23NO5S
Molecular Weight353.44 g/mol
Exact Mass353.13
IUPAC Namediethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate
SMILESCCOC(=O)C(CCc1ccc(S)cc1)(NC(C)=O)C(=O)OCC
InChIInChI=1S/C17H23NO5S/c1-4-22-15(20)17(18-12(3)19,16(21)23-5-2)11-10-13-6-8-14(24)9-7-13/h6-9,24H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeyDBLAFDQJPVXABP-UHFFFAOYSA-N
XLogP1.91
TPSA81.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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-[dimethyl(phenyl)silyl]butoxy]phenyl]ethyl]propanedioate
CID 139768269
diethyl 2-acetamido-2-[2-[4-[4-(2-propanoyloxyacetyl)phenyl]sulfanylphenyl]ethyl]propanedioate
CID 71204388
diethyl 2-acetamido-2-[2-[4-[4-(2-butanoyloxyacetyl)phenoxy]phenyl]ethyl]propanedioate
CID 71204378
ethyl 2-acetamido-4-(4-methoxyphenyl)-2-methylbutanoate
CID 146168916
diethyl 2-acetamido-2-[2-[4-[4-(2-propyl-1,3-oxazol-4-yl)phenoxy]phenyl]ethyl]propanedioate
CID 71204359
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-(1H-indol-3-yl)ethyl]propanedioate
CID 5154678
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
diethyl 2-acetamido-2-[(6-methylnaphthalen-2-yl)methyl]propanedioate
CID 10339197
diethyl 2-acetamido-2-[(4-acetyl-3-nitrophenyl)methyl]propanedioate
CID 58481173

Frequently Asked Questions

What is the IUPAC name of diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate (CID 10807990) is diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate is CCOC(=O)C(CCc1ccc(S)cc1)(NC(C)=O)C(=O)OCC.
What is the InChIKey of diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate?
The InChIKey is DBLAFDQJPVXABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5S/c1-4-22-15(20)17(18-12(3)19,16(21)23-5-2)11-10-13-6-8-14(24)9-7-13/h6-9,24H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate?
diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate has a molecular weight of 353.44 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-acetamido-2-[2-(4-sulfanylphenyl)ethyl]propanedioate is sourced from PubChem (CID 10807990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).