3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid

C13H17N3O4S — CID 60868642

IUPAC3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCNC(=O)C2CC2C)c1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-6-5-8(6)11(18)14-4-3-9(17)15-12-10(13(19)20)7(2)16-21-12/h6,8H,3-5H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)
InChIKeyVGKQTAMOEXGUQI-UHFFFAOYSA-N
MW311.36 g/mol
LogP1.25
Rot. Bonds6

About 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid

3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid (PubChem CID 60868642) has the molecular formula C13H17N3O4S and a molecular weight of 311.36 g/mol. Its IUPAC name is 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid
PubChem CID60868642
Molecular FormulaC13H17N3O4S
Molecular Weight311.36 g/mol
Exact Mass311.09
IUPAC Name3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid
SMILESCc1nsc(NC(=O)CCNC(=O)C2CC2C)c1C(=O)O
InChIInChI=1S/C13H17N3O4S/c1-6-5-8(6)11(18)14-4-3-9(17)15-12-10(13(19)20)7(2)16-21-12/h6,8H,3-5H2,1-2H3,(H,14,18)(H,15,17)(H,19,20)
InChIKeyVGKQTAMOEXGUQI-UHFFFAOYSA-N
XLogP1.25
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid with MolForge

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Related Compounds

5-(3-aminopropanoylamino)-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402258
3-methyl-5-(3-piperidin-4-ylpropanoylamino)-1,2-thiazole-4-carboxylic acid
CID 79402732
4-methyl-3-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]thiophene-2-carboxylic acid
CID 114915014
3-methyl-5-[[2-(propan-2-ylamino)acetyl]amino]-1,2-thiazole-4-carboxylic acid
CID 79402493
5-[(3-amino-3-methylbutanoyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402261
5-[[2-(1-aminocyclohexyl)acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402566
5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]pyridine-3-carboxylic acid
CID 63154255
5-[(3,4-dimethylcyclohexyl)amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 79402940
3-methyl-5-[3-(2,2,2-trifluoroethoxy)propanoylamino]-1,2-thiazole-4-carboxylic acid
CID 60870139
5-[[2-[1-(aminomethyl)cyclohexyl]acetyl]amino]-3-methyl-1,2-thiazole-4-carboxylic acid
CID 104678413
trans-(1S,2S)-2-methyl-N-[3-[[5-(5-methylthiophen-2-yl)-1H-1,2,4-triazol-3-yl]amino]-3-oxopropyl]cyclopropane-1-carboxamide
CID 94801569
3-methyl-5-(morpholine-2-carbonylamino)-1,2-thiazole-4-carboxylic acid
CID 79402107

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid (CID 60868642) is 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid is Cc1nsc(NC(=O)CCNC(=O)C2CC2C)c1C(=O)O.
What is the InChIKey of 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is VGKQTAMOEXGUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O4S/c1-6-5-8(6)11(18)14-4-3-9(17)15-12-10(13(19)20)7(2)16-21-12/h6,8H,3-5H2,1-2H3,(H,14,18)(H,15,17)(H,19,20).
What are the key properties of 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid?
3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 311.36 g/mol, XLogP of 1.25, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[3-[(2-methylcyclopropanecarbonyl)amino]propanoylamino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 60868642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).