3-methyl-2-(1,2-thiazol-5-yl)butanoic acid

C8H11NO2S — CID 130798229

IUPAC3-methyl-2-(1,2-thiazol-5-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1ccns1
InChIInChI=1S/C8H11NO2S/c1-5(2)7(8(10)11)6-3-4-9-12-6/h3-5,7H,1-2H3,(H,10,11)
InChIKeyHPGCLJILAWQKKE-UHFFFAOYSA-N
MW185.25 g/mol
LogP1.97
Rot. Bonds3

About 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid

3-methyl-2-(1,2-thiazol-5-yl)butanoic acid (PubChem CID 130798229) has the molecular formula C8H11NO2S and a molecular weight of 185.25 g/mol. Its IUPAC name is 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(1,2-thiazol-5-yl)butanoic acid
PubChem CID130798229
Molecular FormulaC8H11NO2S
Molecular Weight185.25 g/mol
Exact Mass185.05
IUPAC Name3-methyl-2-(1,2-thiazol-5-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1ccns1
InChIInChI=1S/C8H11NO2S/c1-5(2)7(8(10)11)6-3-4-9-12-6/h3-5,7H,1-2H3,(H,10,11)
InChIKeyHPGCLJILAWQKKE-UHFFFAOYSA-N
XLogP1.97
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.25
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid (CID 130798229) is 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid is CC(C)C(C(=O)O)c1ccns1.
What is the InChIKey of 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid?
The InChIKey is HPGCLJILAWQKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2S/c1-5(2)7(8(10)11)6-3-4-9-12-6/h3-5,7H,1-2H3,(H,10,11).
What are the key properties of 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid?
3-methyl-2-(1,2-thiazol-5-yl)butanoic acid has a molecular weight of 185.25 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(1,2-thiazol-5-yl)butanoic acid is sourced from PubChem (CID 130798229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).