3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid

C9H14N2O5S — CID 62943721

IUPAC3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C9H14N2O5S/c1-6(4-9(12)13)3-8-10-7(11-16-8)5-17(2,14)15/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyFOUBLUTVXFCHRF-UHFFFAOYSA-N
MW262.29 g/mol
LogP0.27
Rot. Bonds6

About 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid

3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (PubChem CID 62943721) has the molecular formula C9H14N2O5S and a molecular weight of 262.29 g/mol. Its IUPAC name is 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.

Molecular Properties

Compound Name3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
PubChem CID62943721
Molecular FormulaC9H14N2O5S
Molecular Weight262.29 g/mol
Exact Mass262.06
IUPAC Name3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
SMILESCC(CC(=O)O)Cc1nc(CS(C)(=O)=O)no1
InChIInChI=1S/C9H14N2O5S/c1-6(4-9(12)13)3-8-10-7(11-16-8)5-17(2,14)15/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyFOUBLUTVXFCHRF-UHFFFAOYSA-N
XLogP0.27
TPSA110.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63349793
3-methyl-4-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 103473247
4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 65139873
2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 55137085
2-methyl-N-[[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]methyl]propan-1-amine
CID 63065067
3-methyl-4-[3-(1H-pyrrol-2-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 136984595
1-methoxy-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344520
4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanoic acid
CID 116704790
2-methyl-1-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 64670875
4-methyl-3-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]pentan-2-one
CID 55202198
4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524629
3-methyl-4-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 65329891

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The IUPAC name of 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid (CID 62943721) is 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid.
What is the SMILES notation for 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The canonical SMILES for 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is CC(CC(=O)O)Cc1nc(CS(C)(=O)=O)no1.
What is the InChIKey of 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
The InChIKey is FOUBLUTVXFCHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O5S/c1-6(4-9(12)13)3-8-10-7(11-16-8)5-17(2,14)15/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid?
3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid has a molecular weight of 262.29 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]butanoic acid is sourced from PubChem (CID 62943721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).