2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide

C13H25NO2S — CID 107752798

IUPAC2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)CSCCC(C)C)C(C)C
InChIInChI=1S/C13H25NO2S/c1-9(2)6-7-17-8-12(16)14-13(10(3)4)11(5)15/h9-10,13H,6-8H2,1-5H3,(H,14,16)
InChIKeyQWJPMMSOLPMNQW-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.50
Rot. Bonds8

About 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide

2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide (PubChem CID 107752798) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
PubChem CID107752798
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Name2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)CSCCC(C)C)C(C)C
InChIInChI=1S/C13H25NO2S/c1-9(2)6-7-17-8-12(16)14-13(10(3)4)11(5)15/h9-10,13H,6-8H2,1-5H3,(H,14,16)
InChIKeyQWJPMMSOLPMNQW-UHFFFAOYSA-N
XLogP2.50
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide
CID 63659407
(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774278
4-methyl-2-[[2-(3-methylbutylsulfanyl)acetyl]amino]pentanoic acid
CID 119188306
2-[[2-(3-methylbutylsulfanyl)acetyl]amino]butanoic acid
CID 115731057
2-(3-methylbutoxy)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 43793356
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
2-(3-aminobutylsulfanyl)-N-(3-methylbutan-2-yl)acetamide
CID 66234177
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
N-(1-aminohexan-2-yl)-2-(3-methylbutylsulfanyl)acetamide;hydrochloride
CID 119667683
2-(3-methylbutylsulfanyl)-N-piperidin-4-ylacetamide
CID 119389143
N-(2-methyl-4-oxopentan-3-yl)-2-(oxan-4-ylsulfanyl)acetamide
CID 55141502
2-(2-hydroxyphenyl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 62000136

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The IUPAC name of 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide (CID 107752798) is 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide is CC(=O)C(NC(=O)CSCCC(C)C)C(C)C.
What is the InChIKey of 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The InChIKey is QWJPMMSOLPMNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-9(2)6-7-17-8-12(16)14-13(10(3)4)11(5)15/h9-10,13H,6-8H2,1-5H3,(H,14,16).
What are the key properties of 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide has a molecular weight of 259.41 g/mol, XLogP of 2.50, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide is sourced from PubChem (CID 107752798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).