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

C10H17NO5S — CID 79874709

IUPAC2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C10H17NO5S/c1-6(2)7(8(12)13)5-11-9(14)10(3,4)17(11,15)16/h6-7H,5H2,1-4H3,(H,12,13)
InChIKeyTWDRCVKHMFMWAD-UHFFFAOYSA-N
MW263.31 g/mol
LogP0.29
Rot. Bonds4

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

2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid (PubChem CID 79874709) has the molecular formula C10H17NO5S and a molecular weight of 263.31 g/mol. Its IUPAC name is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid
PubChem CID79874709
Molecular FormulaC10H17NO5S
Molecular Weight263.31 g/mol
Exact Mass263.08
IUPAC Name2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid
SMILESCC(C)C(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O
InChIInChI=1S/C10H17NO5S/c1-6(2)7(8(12)13)5-11-9(14)10(3,4)17(11,15)16/h6-7H,5H2,1-4H3,(H,12,13)
InChIKeyTWDRCVKHMFMWAD-UHFFFAOYSA-N
XLogP0.29
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.31
LogP ≤ 50.29
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)methyl]-3-methylbutanoic acid?
The IUPAC name of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid (CID 79874709) is 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid is CC(C)C(CN1C(=O)C(C)(C)S1(=O)=O)C(=O)O.
What is the InChIKey of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid?
The InChIKey is TWDRCVKHMFMWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO5S/c1-6(2)7(8(12)13)5-11-9(14)10(3,4)17(11,15)16/h6-7H,5H2,1-4H3,(H,12,13).
What are the key properties of 2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid?
2-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-3-methylbutanoic acid has a molecular weight of 263.31 g/mol, XLogP of 0.29, 4 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)methyl]-3-methylbutanoic acid is sourced from PubChem (CID 79874709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).