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

C11H21NO4S2 — CID 63659407

IUPACN-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide
SMILESCC(=O)C(NC(=O)CSCCS(C)(=O)=O)C(C)C
InChIInChI=1S/C11H21NO4S2/c1-8(2)11(9(3)13)12-10(14)7-17-5-6-18(4,15)16/h8,11H,5-7H2,1-4H3,(H,12,14)
InChIKeyMEOVGTDWUWRTAY-UHFFFAOYSA-N
MW295.43 g/mol
LogP0.49
Rot. Bonds8

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

N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide (PubChem CID 63659407) has the molecular formula C11H21NO4S2 and a molecular weight of 295.43 g/mol. Its IUPAC name is N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide
PubChem CID63659407
Molecular FormulaC11H21NO4S2
Molecular Weight295.43 g/mol
Exact Mass295.09
IUPAC NameN-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide
SMILESCC(=O)C(NC(=O)CSCCS(C)(=O)=O)C(C)C
InChIInChI=1S/C11H21NO4S2/c1-8(2)11(9(3)13)12-10(14)7-17-5-6-18(4,15)16/h8,11H,5-7H2,1-4H3,(H,12,14)
InChIKeyMEOVGTDWUWRTAY-UHFFFAOYSA-N
XLogP0.49
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methylbutylsulfanyl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 107752798
(2R)-2-acetamido-3-[2-[(2-methyl-4-oxopentan-3-yl)amino]-2-oxoethyl]sulfanylpropanoic acid
CID 107774278
N-(2-hydroxyethyl)-2-(2-methylsulfonylethylsulfanyl)acetamide
CID 63658127
N-(2-methyl-4-oxopentan-3-yl)-2-propan-2-ylsulfonylacetamide
CID 64637702
(2R)-2-acetamido-3-(2-methylsulfonylethylsulfanyl)propanoic acid
CID 107774368
(2R)-2-[(2-butylsulfanylacetyl)amino]-3-methylbutanoic acid
CID 79010830
(2S)-2-[[2-(2-methoxyethylsulfanyl)acetyl]amino]-3-methylbutanoic acid
CID 61137493
2-[(2-butylsulfanylacetyl)amino]-4-methylsulfonylbutanoic acid
CID 43358799
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
3,3-dimethyl-N-[(3R)-2-methyl-4-oxopentan-3-yl]butanamide
CID 142180452
1-(2-methylsulfonylethylsulfanyl)pentan-2-one
CID 63660108

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide?
The IUPAC name of N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide (CID 63659407) is N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide.
What is the SMILES notation for N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide?
The canonical SMILES for N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide is CC(=O)C(NC(=O)CSCCS(C)(=O)=O)C(C)C.
What is the InChIKey of N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide?
The InChIKey is MEOVGTDWUWRTAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO4S2/c1-8(2)11(9(3)13)12-10(14)7-17-5-6-18(4,15)16/h8,11H,5-7H2,1-4H3,(H,12,14).
What are the key properties of N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide?
N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide has a molecular weight of 295.43 g/mol, XLogP of 0.49, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-oxopentan-3-yl)-2-(2-methylsulfonylethylsulfanyl)acetamide is sourced from PubChem (CID 63659407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).