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

C10H15N3O3S — CID 80544917

IUPAC2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(CCN)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H15N3O3S/c1-6(2-3-11)9(14)12-4-8-13-7(5-17-8)10(15)16/h5-6H,2-4,11H2,1H3,(H,12,14)(H,15,16)
InChIKeyPCPCFXUHAYRFDF-UHFFFAOYSA-N
MW257.31 g/mol
LogP0.44
Rot. Bonds6

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

2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 80544917) has the molecular formula C10H15N3O3S and a molecular weight of 257.31 g/mol. Its IUPAC name is 2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
PubChem CID80544917
Molecular FormulaC10H15N3O3S
Molecular Weight257.31 g/mol
Exact Mass257.08
IUPAC Name2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(CCN)C(=O)NCc1nc(C(=O)O)cs1
InChIInChI=1S/C10H15N3O3S/c1-6(2-3-11)9(14)12-4-8-13-7(5-17-8)10(15)16/h5-6H,2-4,11H2,1H3,(H,12,14)(H,15,16)
InChIKeyPCPCFXUHAYRFDF-UHFFFAOYSA-N
XLogP0.44
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.31
LogP ≤ 50.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2-methylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66379680
2-[(2,3-dimethylbutanoylamino)methyl]-1,3-thiazole-4-carboxylic acid
CID 66380846
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-amino-4-methoxybutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66380899
2-[[(2,4-diamino-4-oxobutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381665
2-[[[4-(3-fluorophenyl)-2-methylbutanoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245359
2-[[[2-amino-2-(4-methylphenyl)acetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106312493
2-[[(2-amino-2-methylpropanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379345
2-[[[methyl(pentan-2-yl)carbamoyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66379968
2-[[(1-amino-3-methyl-1-oxobutan-2-yl)carbamoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 106346510
2-[[(2,2,2-trifluoroacetyl)amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 66381434

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid (CID 80544917) is 2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is CC(CCN)C(=O)NCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is PCPCFXUHAYRFDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3S/c1-6(2-3-11)9(14)12-4-8-13-7(5-17-8)10(15)16/h5-6H,2-4,11H2,1H3,(H,12,14)(H,15,16).
What are the key properties of 2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid?
2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 257.31 g/mol, XLogP of 0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-amino-2-methylbutanoyl)amino]methyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 80544917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).