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

C9H13NO2S — CID 126985703

IUPAC3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid
SMILESCc1cc(C(C(=O)O)C(C)C)sn1
InChIInChI=1S/C9H13NO2S/c1-5(2)8(9(11)12)7-4-6(3)10-13-7/h4-5,8H,1-3H3,(H,11,12)
InChIKeyZKWUQPMAZAZQIJ-UHFFFAOYSA-N
MW199.27 g/mol
LogP2.28
Rot. Bonds3

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

3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid (PubChem CID 126985703) has the molecular formula C9H13NO2S and a molecular weight of 199.27 g/mol. Its IUPAC name is 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid
PubChem CID126985703
Molecular FormulaC9H13NO2S
Molecular Weight199.27 g/mol
Exact Mass199.07
IUPAC Name3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid
SMILESCc1cc(C(C(=O)O)C(C)C)sn1
InChIInChI=1S/C9H13NO2S/c1-5(2)8(9(11)12)7-4-6(3)10-13-7/h4-5,8H,1-3H3,(H,11,12)
InChIKeyZKWUQPMAZAZQIJ-UHFFFAOYSA-N
XLogP2.28
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.27
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid (CID 126985703) is 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid is Cc1cc(C(C(=O)O)C(C)C)sn1.
What is the InChIKey of 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid?
The InChIKey is ZKWUQPMAZAZQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2S/c1-5(2)8(9(11)12)7-4-6(3)10-13-7/h4-5,8H,1-3H3,(H,11,12).
What are the key properties of 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid?
3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid has a molecular weight of 199.27 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(3-methyl-1,2-thiazol-5-yl)butanoic acid is sourced from PubChem (CID 126985703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).