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

C12H21NO5S — CID 79875807

IUPAC3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H21NO5S/c1-8(2)5-9(6-10(14)15)7-13-11(16)12(3,4)19(13,17)18/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyVYCVRXHAACZVBL-UHFFFAOYSA-N
MW291.37 g/mol
LogP1.07
Rot. Bonds6

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

3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid (PubChem CID 79875807) has the molecular formula C12H21NO5S and a molecular weight of 291.37 g/mol. Its IUPAC name is 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid
PubChem CID79875807
Molecular FormulaC12H21NO5S
Molecular Weight291.37 g/mol
Exact Mass291.11
IUPAC Name3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid
SMILESCC(C)CC(CC(=O)O)CN1C(=O)C(C)(C)S1(=O)=O
InChIInChI=1S/C12H21NO5S/c1-8(2)5-9(6-10(14)15)7-13-11(16)12(3,4)19(13,17)18/h8-9H,5-7H2,1-4H3,(H,14,15)
InChIKeyVYCVRXHAACZVBL-UHFFFAOYSA-N
XLogP1.07
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 51.07
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)methyl]-5-methylhexanoic acid?
The IUPAC name of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid (CID 79875807) is 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid.
What is the SMILES notation for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid?
The canonical SMILES for 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid is CC(C)CC(CC(=O)O)CN1C(=O)C(C)(C)S1(=O)=O.
What is the InChIKey of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid?
The InChIKey is VYCVRXHAACZVBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S/c1-8(2)5-9(6-10(14)15)7-13-11(16)12(3,4)19(13,17)18/h8-9H,5-7H2,1-4H3,(H,14,15).
What are the key properties of 3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid?
3-[(4,4-dimethyl-1,1,3-trioxothiazetidin-2-yl)methyl]-5-methylhexanoic acid has a molecular weight of 291.37 g/mol, XLogP of 1.07, 6 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)methyl]-5-methylhexanoic acid is sourced from PubChem (CID 79875807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).