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

C14H26N2O4S — CID 113166500

IUPAC2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC(=O)N(CCC(C)C)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-11(2)5-7-16(12(3)17)9-14(18)15(4)13-6-8-21(19,20)10-13/h11,13H,5-10H2,1-4H3
InChIKeyLQFPTECCGSXKAW-UHFFFAOYSA-N
MW318.44 g/mol
LogP0.53
Rot. Bonds6

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

2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (PubChem CID 113166500) has the molecular formula C14H26N2O4S and a molecular weight of 318.44 g/mol. Its IUPAC name is 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.

Molecular Properties

Compound Name2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
PubChem CID113166500
Molecular FormulaC14H26N2O4S
Molecular Weight318.44 g/mol
Exact Mass318.16
IUPAC Name2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
SMILESCC(=O)N(CCC(C)C)CC(=O)N(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C14H26N2O4S/c1-11(2)5-7-16(12(3)17)9-14(18)15(4)13-6-8-21(19,20)10-13/h11,13H,5-10H2,1-4H3
InChIKeyLQFPTECCGSXKAW-UHFFFAOYSA-N
XLogP0.53
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.44
LogP ≤ 50.53
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-methylacetamide?
The IUPAC name of 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide (CID 113166500) is 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide.
What is the SMILES notation for 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The canonical SMILES for 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide is CC(=O)N(CCC(C)C)CC(=O)N(C)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
The InChIKey is LQFPTECCGSXKAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O4S/c1-11(2)5-7-16(12(3)17)9-14(18)15(4)13-6-8-21(19,20)10-13/h11,13H,5-10H2,1-4H3.
What are the key properties of 2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide?
2-[acetyl(3-methylbutyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide has a molecular weight of 318.44 g/mol, XLogP of 0.53, 6 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-methylacetamide is sourced from PubChem (CID 113166500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).