2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid

C7H11NO6S — CID 79876481

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid
SMILESCC1(C)C(=O)N(C(CO)C(=O)O)S1(=O)=O
InChIInChI=1S/C7H11NO6S/c1-7(2)6(12)8(15(7,13)14)4(3-9)5(10)11/h4,9H,3H2,1-2H3,(H,10,11)
InChIKeyYTKACCSVIQUQCN-UHFFFAOYSA-N
MW237.23 g/mol
LogP-1.62
Rot. Bonds3

About 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid (PubChem CID 79876481) has the molecular formula C7H11NO6S and a molecular weight of 237.23 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid
PubChem CID79876481
Molecular FormulaC7H11NO6S
Molecular Weight237.23 g/mol
Exact Mass237.03
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid
SMILESCC1(C)C(=O)N(C(CO)C(=O)O)S1(=O)=O
InChIInChI=1S/C7H11NO6S/c1-7(2)6(12)8(15(7,13)14)4(3-9)5(10)11/h4,9H,3H2,1-2H3,(H,10,11)
InChIKeyYTKACCSVIQUQCN-UHFFFAOYSA-N
XLogP-1.62
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.23
LogP ≤ 5-1.62
H-Bond Donors ≤ 52
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)-3-hydroxypropanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid (CID 79876481) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid is CC1(C)C(=O)N(C(CO)C(=O)O)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid?
The InChIKey is YTKACCSVIQUQCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO6S/c1-7(2)6(12)8(15(7,13)14)4(3-9)5(10)11/h4,9H,3H2,1-2H3,(H,10,11).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-3-hydroxypropanoic acid has a molecular weight of 237.23 g/mol, XLogP of -1.62, 3 rotatable bonds, 2 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)-3-hydroxypropanoic acid is sourced from PubChem (CID 79876481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).