ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate

C12H24N2O5S — CID 102685098

IUPACethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCCS(=O)(=O)NC)C(C)(C)C
InChIInChI=1S/C12H24N2O5S/c1-6-19-11(16)9(12(2,3)4)10(15)14-7-8-20(17,18)13-5/h9,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyOKLFUPMWPSPSJK-UHFFFAOYSA-N
MW308.40 g/mol
LogP-0.12
Rot. Bonds7

About ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate

ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate (PubChem CID 102685098) has the molecular formula C12H24N2O5S and a molecular weight of 308.40 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate
PubChem CID102685098
Molecular FormulaC12H24N2O5S
Molecular Weight308.40 g/mol
Exact Mass308.14
IUPAC Nameethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCCS(=O)(=O)NC)C(C)(C)C
InChIInChI=1S/C12H24N2O5S/c1-6-19-11(16)9(12(2,3)4)10(15)14-7-8-20(17,18)13-5/h9,13H,6-8H2,1-5H3,(H,14,15)
InChIKeyOKLFUPMWPSPSJK-UHFFFAOYSA-N
XLogP-0.12
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Sodium 2-[3-(2,2-dimethylbutanoyloxy)propanoylamino]ethanesulfonate
CID 58836326
2-[3-(2,2-Dimethylbutanoyloxy)propanoylamino]ethanesulfonic acid
CID 58836327
[(3R)-4,4-dimethyl-2-oxooxolan-3-yl]methyl 3-acetamidopropane-1-sulfonate
CID 42601934
Methyl 1-[({2-[(dimethylamino)sulfonyl]ethyl}amino)carbonyl]cyclopropanecarboxylate
CID 56874430
Ethyl 2-[3-(methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoate
CID 104916694
Ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
CID 104917391
Ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate
CID 104919615
2-[3-(Methanesulfonamido)propylcarbamoyl]-3,3-dimethylbutanoic acid
CID 106341764
3,3-Dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoic acid
CID 106341788
2-[2-(Dimethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoic acid
CID 106341871
Ethyl 2-[2-(dimethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate
CID 106341880
Ethyl 3,3-dimethyl-2-(2-sulfamoylethylcarbamoyl)butanoate
CID 113534280

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate (CID 102685098) is ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate is CCOC(=O)C(C(=O)NCCS(=O)(=O)NC)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate?
The InChIKey is OKLFUPMWPSPSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O5S/c1-6-19-11(16)9(12(2,3)4)10(15)14-7-8-20(17,18)13-5/h9,13H,6-8H2,1-5H3,(H,14,15).
What are the key properties of ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate has a molecular weight of 308.40 g/mol, XLogP of -0.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[2-(methylsulfamoyl)ethylcarbamoyl]butanoate is sourced from PubChem (CID 102685098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).