ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate

C15H29NO3S — CID 104920171

IUPACethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCCCCSC)C(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-6-19-14(18)12(15(2,3)4)13(17)16-10-8-7-9-11-20-5/h12H,6-11H2,1-5H3,(H,16,17)
InChIKeyYFUUSHIVJDBEFG-UHFFFAOYSA-N
MW303.47 g/mol
LogP2.86
Rot. Bonds9

About ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate

ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate (PubChem CID 104920171) has the molecular formula C15H29NO3S and a molecular weight of 303.47 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate
PubChem CID104920171
Molecular FormulaC15H29NO3S
Molecular Weight303.47 g/mol
Exact Mass303.19
IUPAC Nameethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate
SMILESCCOC(=O)C(C(=O)NCCCCCSC)C(C)(C)C
InChIInChI=1S/C15H29NO3S/c1-6-19-14(18)12(15(2,3)4)13(17)16-10-8-7-9-11-20-5/h12H,6-11H2,1-5H3,(H,16,17)
InChIKeyYFUUSHIVJDBEFG-UHFFFAOYSA-N
XLogP2.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.47
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
Ethyl 3-[2-(2-methylbutanoylamino)ethylsulfanyl]-3-oxopropanoate
CID 129026252
Ethyl 3-[1-(2-methylbutanoylamino)propan-2-ylsulfanyl]-3-oxopropanoate
CID 129026257
Propyl 3-[(2-ethylsulfanyl-3-methylbutanoyl)amino]propanoate
CID 60269459
Ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate
CID 103463781
Ethyl 3,3-dimethyl-2-(2-prop-2-enylsulfanylethylcarbamoyl)butanoate
CID 104917148
Ethyl 2-(2-ethylsulfonylethylcarbamoyl)-3,3-dimethylbutanoate
CID 104917391
Ethyl 3,3-dimethyl-2-(2-thiomorpholin-4-ylethylcarbamoyl)butanoate
CID 104917554
Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate
CID 104917669
Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate
CID 104917856
Ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917891
Ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917906

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate (CID 104920171) is ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate is CCOC(=O)C(C(=O)NCCCCCSC)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate?
The InChIKey is YFUUSHIVJDBEFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29NO3S/c1-6-19-14(18)12(15(2,3)4)13(17)16-10-8-7-9-11-20-5/h12H,6-11H2,1-5H3,(H,16,17).
What are the key properties of ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate?
ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate has a molecular weight of 303.47 g/mol, XLogP of 2.86, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-(5-methylsulfanylpentylcarbamoyl)butanoate is sourced from PubChem (CID 104920171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).