3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid

C10H11F3N2O3S — CID 84558358

IUPAC3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H11F3N2O3S/c1-4(2)5(9(17)18)15-8(16)6-7(10(11,12)13)14-3-19-6/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUYVVNGYMSAWNPE-UHFFFAOYSA-N
MW296.27 g/mol
LogP2.00
Rot. Bonds4

About 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid

3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid (PubChem CID 84558358) has the molecular formula C10H11F3N2O3S and a molecular weight of 296.27 g/mol. Its IUPAC name is 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid
PubChem CID84558358
Molecular FormulaC10H11F3N2O3S
Molecular Weight296.27 g/mol
Exact Mass296.04
IUPAC Name3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid
SMILESCC(C)C(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C10H11F3N2O3S/c1-4(2)5(9(17)18)15-8(16)6-7(10(11,12)13)14-3-19-6/h3-5H,1-2H3,(H,15,16)(H,17,18)
InChIKeyUYVVNGYMSAWNPE-UHFFFAOYSA-N
XLogP2.00
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.27
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid (CID 84558358) is 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid is CC(C)C(NC(=O)c1scnc1C(F)(F)F)C(=O)O.
What is the InChIKey of 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid?
The InChIKey is UYVVNGYMSAWNPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3S/c1-4(2)5(9(17)18)15-8(16)6-7(10(11,12)13)14-3-19-6/h3-5H,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid?
3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid has a molecular weight of 296.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]butanoic acid is sourced from PubChem (CID 84558358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).