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

C8H13NO6S — CID 79873562

IUPAC3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C8H13NO6S/c1-7(2)5(10)9(16(7,14)15)4-8(3,13)6(11)12/h13H,4H2,1-3H3,(H,11,12)
InChIKeyGUPJVPVMBUZRRJ-UHFFFAOYSA-N
MW251.26 g/mol
LogP-1.23
Rot. Bonds3

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

3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid (PubChem CID 79873562) has the molecular formula C8H13NO6S and a molecular weight of 251.26 g/mol. Its IUPAC name is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid
PubChem CID79873562
Molecular FormulaC8H13NO6S
Molecular Weight251.26 g/mol
Exact Mass251.05
IUPAC Name3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid
SMILESCC(O)(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C8H13NO6S/c1-7(2)5(10)9(16(7,14)15)4-8(3,13)6(11)12/h13H,4H2,1-3H3,(H,11,12)
InChIKeyGUPJVPVMBUZRRJ-UHFFFAOYSA-N
XLogP-1.23
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid?
The IUPAC name of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid (CID 79873562) is 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid.
What is the SMILES notation for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid?
The canonical SMILES for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid is CC(O)(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O.
What is the InChIKey of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid?
The InChIKey is GUPJVPVMBUZRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO6S/c1-7(2)5(10)9(16(7,14)15)4-8(3,13)6(11)12/h13H,4H2,1-3H3,(H,11,12).
What are the key properties of 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid?
3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid has a molecular weight of 251.26 g/mol, XLogP of -1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)-2-hydroxy-2-methylpropanoic acid is sourced from PubChem (CID 79873562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).