2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide

C12H20N2O5S — CID 79886344

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)CN1C(=O)C(C)(C)S1(=O)=O)C(C)C
InChIInChI=1S/C12H20N2O5S/c1-7(2)10(8(3)15)13-9(16)6-14-11(17)12(4,5)20(14,18)19/h7,10H,6H2,1-5H3,(H,13,16)
InChIKeyXZSHEUJFGNUUJL-UHFFFAOYSA-N
MW304.37 g/mol
LogP-0.33
Rot. Bonds5

About 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide (PubChem CID 79886344) has the molecular formula C12H20N2O5S and a molecular weight of 304.37 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
PubChem CID79886344
Molecular FormulaC12H20N2O5S
Molecular Weight304.37 g/mol
Exact Mass304.11
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide
SMILESCC(=O)C(NC(=O)CN1C(=O)C(C)(C)S1(=O)=O)C(C)C
InChIInChI=1S/C12H20N2O5S/c1-7(2)10(8(3)15)13-9(16)6-14-11(17)12(4,5)20(14,18)19/h7,10H,6H2,1-5H3,(H,13,16)
InChIKeyXZSHEUJFGNUUJL-UHFFFAOYSA-N
XLogP-0.33
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide (CID 79886344) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide is CC(=O)C(NC(=O)CN1C(=O)C(C)(C)S1(=O)=O)C(C)C.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
The InChIKey is XZSHEUJFGNUUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O5S/c1-7(2)10(8(3)15)13-9(16)6-14-11(17)12(4,5)20(14,18)19/h7,10H,6H2,1-5H3,(H,13,16).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide has a molecular weight of 304.37 g/mol, XLogP of -0.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-N-(2-methyl-4-oxopentan-3-yl)acetamide is sourced from PubChem (CID 79886344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).