ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate

C13H25NO5S — CID 104917391

IUPACethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCCS(=O)(=O)CC)C(C)(C)C
InChIInChI=1S/C13H25NO5S/c1-6-19-12(16)10(13(3,4)5)11(15)14-8-9-20(17,18)7-2/h10H,6-9H2,1-5H3,(H,14,15)
InChIKeyUCOKXXBGPSREDA-UHFFFAOYSA-N
MW307.41 g/mol
LogP0.76
Rot. Bonds7

About ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate

ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate (PubChem CID 104917391) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
PubChem CID104917391
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Nameethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCCS(=O)(=O)CC)C(C)(C)C
InChIInChI=1S/C13H25NO5S/c1-6-19-12(16)10(13(3,4)5)11(15)14-8-9-20(17,18)7-2/h10H,6-9H2,1-5H3,(H,14,15)
InChIKeyUCOKXXBGPSREDA-UHFFFAOYSA-N
XLogP0.76
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 3,3-dimethyl-2-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate
CID 104916881
Sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
CID 58836326
2-[3-(2,2-Dimethylbutanoyloxy)propanoylamino]ethanesulfonic acid
CID 58836327
N-(2-tert-butylsulfonylethyl)-3-(3,3-dimethylbutoxy)propanamide
CID 172140340
Ethyl 3-[(1,1-dioxothiolane-3-carbonyl)amino]propanoate
CID 61808939
Ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate
CID 102685098
Ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate
CID 104916694
Ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate
CID 104917720
Ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate
CID 104919615
Ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate
CID 104920171
2-(2-Ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoic acid
CID 105783349
Ethyl 2-[2-(dimethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate
CID 106341880

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate (CID 104917391) is ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NCCS(=O)(=O)CC)C(C)(C)C.
What is the InChIKey of ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate?
The InChIKey is UCOKXXBGPSREDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-6-19-12(16)10(13(3,4)5)11(15)14-8-9-20(17,18)7-2/h10H,6-9H2,1-5H3,(H,14,15).
What are the key properties of ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate?
ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate has a molecular weight of 307.41 g/mol, XLogP of 0.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 104917391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).