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

C9H15NO5S — CID 115681815

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-5(7(11)12)6(2)10-8(13)9(3,4)16(10,14)15/h5-6H,1-4H3,(H,11,12)
InChIKeyMKHBOOQDEQVXLW-UHFFFAOYSA-N
MW249.29 g/mol
LogP0.05
Rot. Bonds3

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

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid (PubChem CID 115681815) has the molecular formula C9H15NO5S and a molecular weight of 249.29 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid
PubChem CID115681815
Molecular FormulaC9H15NO5S
Molecular Weight249.29 g/mol
Exact Mass249.07
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid
SMILESCC(C(=O)O)C(C)N1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C9H15NO5S/c1-5(7(11)12)6(2)10-8(13)9(3,4)16(10,14)15/h5-6H,1-4H3,(H,11,12)
InChIKeyMKHBOOQDEQVXLW-UHFFFAOYSA-N
XLogP0.05
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.29
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid (CID 115681815) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid is CC(C(=O)O)C(C)N1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid?
The InChIKey is MKHBOOQDEQVXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5S/c1-5(7(11)12)6(2)10-8(13)9(3,4)16(10,14)15/h5-6H,1-4H3,(H,11,12).
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid?
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid has a molecular weight of 249.29 g/mol, XLogP of 0.05, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-methylbutanoic acid is sourced from PubChem (CID 115681815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).