3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid

C14H17NO5S — CID 104503104

IUPAC3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(N2C(=O)C(C)(C)S2(=O)=O)cc1
InChIInChI=1S/C14H17NO5S/c1-9(8-12(16)17)10-4-6-11(7-5-10)15-13(18)14(2,3)21(15,19)20/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeySDUCJKXMVGLESL-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.72
Rot. Bonds4

About 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid

3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid (PubChem CID 104503104) has the molecular formula C14H17NO5S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid.

Molecular Properties

Compound Name3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid
PubChem CID104503104
Molecular FormulaC14H17NO5S
Molecular Weight311.36 g/mol
Exact Mass311.08
IUPAC Name3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid
SMILESCC(CC(=O)O)c1ccc(N2C(=O)C(C)(C)S2(=O)=O)cc1
InChIInChI=1S/C14H17NO5S/c1-9(8-12(16)17)10-4-6-11(7-5-10)15-13(18)14(2,3)21(15,19)20/h4-7,9H,8H2,1-3H3,(H,16,17)
InChIKeySDUCJKXMVGLESL-UHFFFAOYSA-N
XLogP1.72
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid?
The IUPAC name of 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid (CID 104503104) is 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid.
What is the SMILES notation for 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid?
The canonical SMILES for 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid is CC(CC(=O)O)c1ccc(N2C(=O)C(C)(C)S2(=O)=O)cc1.
What is the InChIKey of 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid?
The InChIKey is SDUCJKXMVGLESL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5S/c1-9(8-12(16)17)10-4-6-11(7-5-10)15-13(18)14(2,3)21(15,19)20/h4-7,9H,8H2,1-3H3,(H,16,17).
What are the key properties of 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid?
3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid has a molecular weight of 311.36 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)phenyl]butanoic acid is sourced from PubChem (CID 104503104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).