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

C7H11NO5S — CID 79876291

IUPAC2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C7H11NO5S/c1-4(5(9)10)8-6(11)7(2,3)14(8,12)13/h4H,1-3H3,(H,9,10)
InChIKeyUBXUCCUCTNOPJU-UHFFFAOYSA-N
MW221.23 g/mol
LogP-0.59
Rot. Bonds2

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

2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid (PubChem CID 79876291) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid.

Molecular Properties

Compound Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
PubChem CID79876291
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid
SMILESCC(C(=O)O)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C7H11NO5S/c1-4(5(9)10)8-6(11)7(2,3)14(8,12)13/h4H,1-3H3,(H,9,10)
InChIKeyUBXUCCUCTNOPJU-UHFFFAOYSA-N
XLogP-0.59
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-0.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
The IUPAC name of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid (CID 79876291) is 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid.
What is the SMILES notation for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
The canonical SMILES for 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid is CC(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)propanoic acid?
The InChIKey is UBXUCCUCTNOPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-4(5(9)10)8-6(11)7(2,3)14(8,12)13/h4H,1-3H3,(H,9,10).
What are the key properties of 2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid?
2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)propanoic acid has a molecular weight of 221.23 g/mol, XLogP of -0.59, 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)propanoic acid is sourced from PubChem (CID 79876291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).