4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid

C12H16F3N3O3S — CID 122094309

IUPAC4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NC(c1nccs1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3S/c1-11(2,4-3-7(19)20)18-10(21)17-8(12(13,14)15)9-16-5-6-22-9/h5-6,8H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWQLAVTAXHSIHBR-UHFFFAOYSA-N
MW339.34 g/mol
LogP2.69
Rot. Bonds6

About 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid

4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid (PubChem CID 122094309) has the molecular formula C12H16F3N3O3S and a molecular weight of 339.34 g/mol. Its IUPAC name is 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid
PubChem CID122094309
Molecular FormulaC12H16F3N3O3S
Molecular Weight339.34 g/mol
Exact Mass339.09
IUPAC Name4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid
SMILESCC(C)(CCC(=O)O)NC(=O)NC(c1nccs1)C(F)(F)F
InChIInChI=1S/C12H16F3N3O3S/c1-11(2,4-3-7(19)20)18-10(21)17-8(12(13,14)15)9-16-5-6-22-9/h5-6,8H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21)
InChIKeyWQLAVTAXHSIHBR-UHFFFAOYSA-N
XLogP2.69
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.34
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid (CID 122094309) is 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid is CC(C)(CCC(=O)O)NC(=O)NC(c1nccs1)C(F)(F)F.
What is the InChIKey of 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid?
The InChIKey is WQLAVTAXHSIHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O3S/c1-11(2,4-3-7(19)20)18-10(21)17-8(12(13,14)15)9-16-5-6-22-9/h5-6,8H,3-4H2,1-2H3,(H,19,20)(H2,17,18,21).
What are the key properties of 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid?
4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid has a molecular weight of 339.34 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[2,2,2-trifluoro-1-(1,3-thiazol-2-yl)ethyl]carbamoylamino]pentanoic acid is sourced from PubChem (CID 122094309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).