2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

C15H28N2O4S — CID 113166510

IUPAC2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(CCC(C)C)C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H28N2O4S/c1-5-17(14-7-9-22(20,21)11-14)15(19)10-16(13(4)18)8-6-12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyCXZPICYDGGBXNL-UHFFFAOYSA-N
MW332.47 g/mol
LogP0.92
Rot. Bonds7

About 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide

2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (PubChem CID 113166510) has the molecular formula C15H28N2O4S and a molecular weight of 332.47 g/mol. Its IUPAC name is 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
PubChem CID113166510
Molecular FormulaC15H28N2O4S
Molecular Weight332.47 g/mol
Exact Mass332.18
IUPAC Name2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
SMILESCCN(C(=O)CN(CCC(C)C)C(C)=O)C1CCS(=O)(=O)C1
InChIInChI=1S/C15H28N2O4S/c1-5-17(14-7-9-22(20,21)11-14)15(19)10-16(13(4)18)8-6-12(2)3/h12,14H,5-11H2,1-4H3
InChIKeyCXZPICYDGGBXNL-UHFFFAOYSA-N
XLogP0.92
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The IUPAC name of 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide (CID 113166510) is 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide.
What is the SMILES notation for 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The canonical SMILES for 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is CCN(C(=O)CN(CCC(C)C)C(C)=O)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
The InChIKey is CXZPICYDGGBXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N2O4S/c1-5-17(14-7-9-22(20,21)11-14)15(19)10-16(13(4)18)8-6-12(2)3/h12,14H,5-11H2,1-4H3.
What are the key properties of 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide?
2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide has a molecular weight of 332.47 g/mol, XLogP of 0.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide is sourced from PubChem (CID 113166510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).