ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate

C13H25NO5S — CID 116537954

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

About ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate (PubChem CID 116537954) has the molecular formula C13H25NO5S and a molecular weight of 307.41 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate
PubChem CID116537954
Molecular FormulaC13H25NO5S
Molecular Weight307.41 g/mol
Exact Mass307.15
IUPAC Nameethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCCS(C)(=O)=O)C(C)(C)C
InChIInChI=1S/C13H25NO5S/c1-6-19-12(16)10(13(2,3)4)11(15)14-8-7-9-20(5,17)18/h10H,6-9H2,1-5H3,(H,14,15)
InChIKeyDOLXNRLUZXWJLE-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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
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-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
CID 104917391
Ethyl 2-(1,1-dioxo-1,4-thiazepane-4-carbonyl)-3,3-dimethylbutanoate
CID 104917720
Ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917891
Ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate
CID 104918427
Ethyl 2-[2-(ethylsulfamoyl)ethylcarbamoyl]-3,3-dimethylbutanoate
CID 104919615
Ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate
CID 104920171

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate (CID 116537954) is ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCCCS(C)(=O)=O)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate?
The InChIKey is DOLXNRLUZXWJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO5S/c1-6-19-12(16)10(13(2,3)4)11(15)14-8-7-9-20(5,17)18/h10H,6-9H2,1-5H3,(H,14,15).
What are the key properties of ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate 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 3,3-dimethyl-2-(3-methylsulfonylpropylcarbamoyl)butanoate is sourced from PubChem (CID 116537954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).