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

C11H16N2O3S — CID 66380846

IUPAC2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C(C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H16N2O3S/c1-6(2)7(3)10(14)12-4-9-13-8(5-17-9)11(15)16/h5-7H,4H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyVSXQKLFMDKPTGW-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.75
Rot. Bonds5

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

2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380846) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380846
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)C(C)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C11H16N2O3S/c1-6(2)7(3)10(14)12-4-9-13-8(5-17-9)11(15)16/h5-7H,4H2,1-3H3,(H,12,14)(H,15,16)
InChIKeyVSXQKLFMDKPTGW-UHFFFAOYSA-N
XLogP1.75
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
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-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380850
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381665
2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106312493
2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510
2-[[(2-amino-4-methoxybutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380899
2-[(3-ethylpentan-2-ylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380184
2-[(2-methoxypropylcarbamoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 102699579
2-[[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245150
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid (CID 66380846) is 2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is CC(C)C(C)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is VSXQKLFMDKPTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-6(2)7(3)10(14)12-4-9-13-8(5-17-9)11(15)16/h5-7H,4H2,1-3H3,(H,12,14)(H,15,16).
What are the key properties of 2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid?
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 1.75, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).