2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

C11H11F3N2O3S — CID 107768468

IUPAC2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1cccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H11F3N2O3S/c1-6(17)15-7(10(18)19)5-20-9-4-2-3-8(16-9)11(12,13)14/h2-4,7H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyJFGHOCDKEKGNKG-UHFFFAOYSA-N
MW308.28 g/mol
LogP1.78
Rot. Bonds5

About 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid

2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 107768468) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID107768468
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1cccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C11H11F3N2O3S/c1-6(17)15-7(10(18)19)5-20-9-4-2-3-8(16-9)11(12,13)14/h2-4,7H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyJFGHOCDKEKGNKG-UHFFFAOYSA-N
XLogP1.78
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.28
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 107768468) is 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is CC(=O)NC(CSc1cccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is JFGHOCDKEKGNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-6(17)15-7(10(18)19)5-20-9-4-2-3-8(16-9)11(12,13)14/h2-4,7H,5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid has a molecular weight of 308.28 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[[6-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 107768468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).