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

C11H13F3N2O3S — CID 84558174

IUPAC3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-3-5(2)6(10(18)19)16-9(17)7-8(11(12,13)14)15-4-20-7/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVKZSEMADTYLUJD-UHFFFAOYSA-N
MW310.30 g/mol
LogP2.39
Rot. Bonds5

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

3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid (PubChem CID 84558174) has the molecular formula C11H13F3N2O3S and a molecular weight of 310.30 g/mol. Its IUPAC name is 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid
PubChem CID84558174
Molecular FormulaC11H13F3N2O3S
Molecular Weight310.30 g/mol
Exact Mass310.06
IUPAC Name3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid
SMILESCCC(C)C(NC(=O)c1scnc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H13F3N2O3S/c1-3-5(2)6(10(18)19)16-9(17)7-8(11(12,13)14)15-4-20-7/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyVKZSEMADTYLUJD-UHFFFAOYSA-N
XLogP2.39
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.30
LogP ≤ 52.39
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]pentanoic acid?
The IUPAC name of 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid (CID 84558174) is 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid is CCC(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]pentanoic acid?
The InChIKey is VKZSEMADTYLUJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O3S/c1-3-5(2)6(10(18)19)16-9(17)7-8(11(12,13)14)15-4-20-7/h4-6H,3H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid?
3-methyl-2-[[4-(trifluoromethyl)-1,3-thiazole-5-carbonyl]amino]pentanoic acid has a molecular weight of 310.30 g/mol, XLogP of 2.39, 5 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]pentanoic acid is sourced from PubChem (CID 84558174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).