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

C9H12N4O4S — CID 66380850

IUPAC2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(N)=O)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N4O4S/c1-4(12-9(10)17)7(14)11-2-6-13-5(3-18-6)8(15)16/h3-4H,2H2,1H3,(H,11,14)(H,15,16)(H3,10,12,17)
InChIKeyDDWAAIYENFROCZ-UHFFFAOYSA-N
MW272.29 g/mol
LogP-0.49
Rot. Bonds5

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

2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66380850) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is 2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66380850
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Name2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(NC(N)=O)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C9H12N4O4S/c1-4(12-9(10)17)7(14)11-2-6-13-5(3-18-6)8(15)16/h3-4H,2H2,1H3,(H,11,14)(H,15,16)(H3,10,12,17)
InChIKeyDDWAAIYENFROCZ-UHFFFAOYSA-N
XLogP-0.49
TPSA134.41 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
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-[[(2,4-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
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-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[[[3-methyl-2-(thiophene-2-carbonylamino)butanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245150
2-[[[(Z)-2-methylbut-2-enoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 115909985

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid (CID 66380850) is 2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is CC(NC(N)=O)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is DDWAAIYENFROCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-4(12-9(10)17)7(14)11-2-6-13-5(3-18-6)8(15)16/h3-4H,2H2,1H3,(H,11,14)(H,15,16)(H3,10,12,17).
What are the key properties of 2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 272.29 g/mol, XLogP of -0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(carbamoylamino)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66380850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).