4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid

C13H23NO5S — CID 79873560

IUPAC4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C13H23NO5S/c1-9(2)10(5-6-11(15)16)7-8-14-12(17)13(3,4)20(14,18)19/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyISQLMWAWWCIJLF-UHFFFAOYSA-N
MW305.40 g/mol
LogP1.46
Rot. Bonds7

About 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid

4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid (PubChem CID 79873560) has the molecular formula C13H23NO5S and a molecular weight of 305.40 g/mol. Its IUPAC name is 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid
PubChem CID79873560
Molecular FormulaC13H23NO5S
Molecular Weight305.40 g/mol
Exact Mass305.13
IUPAC Name4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid
SMILESCC(C)C(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C13H23NO5S/c1-9(2)10(5-6-11(15)16)7-8-14-12(17)13(3,4)20(14,18)19/h9-10H,5-8H2,1-4H3,(H,15,16)
InChIKeyISQLMWAWWCIJLF-UHFFFAOYSA-N
XLogP1.46
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid?
The IUPAC name of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid (CID 79873560) is 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid.
What is the SMILES notation for 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid?
The canonical SMILES for 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid is CC(C)C(CCC(=O)O)CCN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid?
The InChIKey is ISQLMWAWWCIJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO5S/c1-9(2)10(5-6-11(15)16)7-8-14-12(17)13(3,4)20(14,18)19/h9-10H,5-8H2,1-4H3,(H,15,16).
What are the key properties of 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid?
4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid has a molecular weight of 305.40 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)ethyl]-5-methylhexanoic acid is sourced from PubChem (CID 79873560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).