2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid

C10H14N2O3S — CID 66379680

IUPAC2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H14N2O3S/c1-3-6(2)9(13)11-4-8-12-7(5-16-8)10(14)15/h5-6H,3-4H2,1-2H3,(H,11,13)(H,14,15)
InChIKeySZKJGMGLOVXXCI-UHFFFAOYSA-N
MW242.30 g/mol
LogP1.50
Rot. Bonds5

About 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid

2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66379680) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66379680
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCCC(C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H14N2O3S/c1-3-6(2)9(13)11-4-8-12-7(5-16-8)10(14)15/h5-6H,3-4H2,1-2H3,(H,11,13)(H,14,15)
InChIKeySZKJGMGLOVXXCI-UHFFFAOYSA-N
XLogP1.50
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 80544917
2-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380325
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380850
2-[2-[[3-(ethylamino)-2-methylpropanoyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374035
2-[(propylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380294
2-[[2-(4-methoxyphenyl)butanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 120687741
2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245359
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381665
2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510
2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106312493

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66379680) is 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is CCC(C)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is SZKJGMGLOVXXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-3-6(2)9(13)11-4-8-12-7(5-16-8)10(14)15/h5-6H,3-4H2,1-2H3,(H,11,13)(H,14,15).
What are the key properties of 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 1.50, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66379680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).