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

C8H13NO5S — CID 79874921

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H13NO5S/c1-7(2,6(11)12)9-5(10)8(3,4)15(9,13)14/h1-4H3,(H,11,12)
InChIKeyZVTGXWUVQDSMLZ-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.20
Rot. Bonds2

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

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid (PubChem CID 79874921) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid
PubChem CID79874921
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C8H13NO5S/c1-7(2,6(11)12)9-5(10)8(3,4)15(9,13)14/h1-4H3,(H,11,12)
InChIKeyZVTGXWUVQDSMLZ-UHFFFAOYSA-N
XLogP-0.20
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-3,3,3-trifluoro-2-methylpropanoic acid
CID 79875098
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)acetic acid
CID 79875266
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid
CID 79874927
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)butanoic acid
CID 79875092
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-ethylbutanoic acid
CID 79875099
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpentanoic acid
CID 79875453
1-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclopropane-1-carboxylic acid
CID 79875625
2-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
CID 79876291
1-(4,4-Dimethyl-1,1,3-trioxothiazetidin-2-yl)cyclobutane-1-carboxylic acid
CID 81161636
2-(1-Hydroxy-2-methylpropan-2-yl)-4,4-dimethyl-1,1-dioxothiazetidin-3-one
CID 104549057

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid (CID 79874921) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid is CC(C)(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid?
The InChIKey is ZVTGXWUVQDSMLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-7(2,6(11)12)9-5(10)8(3,4)15(9,13)14/h1-4H3,(H,11,12).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylpropanoic acid is sourced from PubChem (CID 79874921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).