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

C11H11F3N2O3S — CID 107768555

IUPAC2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1ncccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11F3N2O3S/c1-6(17)16-8(10(18)19)5-20-9-7(11(12,13)14)3-2-4-15-9/h2-4,8H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyRYIQFKURLWWRRJ-UHFFFAOYSA-N
MW308.28 g/mol
LogP1.78
Rot. Bonds5

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

2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (PubChem CID 107768555) has the molecular formula C11H11F3N2O3S and a molecular weight of 308.28 g/mol. Its IUPAC name is 2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
PubChem CID107768555
Molecular FormulaC11H11F3N2O3S
Molecular Weight308.28 g/mol
Exact Mass308.04
IUPAC Name2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid
SMILESCC(=O)NC(CSc1ncccc1C(F)(F)F)C(=O)O
InChIInChI=1S/C11H11F3N2O3S/c1-6(17)16-8(10(18)19)5-20-9-7(11(12,13)14)3-2-4-15-9/h2-4,8H,5H2,1H3,(H,16,17)(H,18,19)
InChIKeyRYIQFKURLWWRRJ-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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Related Compounds

(2R)-2-acetamido-3-[(3-bromo-2-pyridinyl)sulfanyl]propanoic acid
CID 107775229
(2R)-2-acetamido-3-pyrimidin-2-ylsulfanylpropanoic acid
CID 107775218
2-acetamido-3-pyridin-2-ylsulfanylpropanoic acid
CID 64582685
2-(2-methylprop-2-enylsulfanyl)-3-(trifluoromethyl)pyridine
CID 143644979
2-acetamido-3-[2-(trifluoromethyl)phenoxy]propanoic acid
CID 65442776
2-acetamido-3-[(3-methyl-2-pyridinyl)methylsulfanyl]propanoic acid
CID 112650448
2-acetamido-3-(4-methylsulfanylphenyl)sulfanylpropanoic acid
CID 21322489
2-acetamido-3-[(4-methyl-2-pyridinyl)sulfanyl]propanoic acid
CID 107768382
2-acetamido-3-(4-acetamidophenyl)sulfanylpropanoic acid
CID 64582885
2-acetamido-3-(4-propan-2-ylphenyl)sulfanylpropanoic acid
CID 64583484
(2R)-2-acetamido-3-(5-iodopyrimidin-4-yl)sulfanylpropanoic acid
CID 107775365
(2R)-2-acetamido-3-[[2-(dimethylcarbamoyl)-4-pyridinyl]sulfanyl]propanoic acid
CID 107775308

Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The IUPAC name of 2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid (CID 107768555) is 2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid.
What is the SMILES notation for 2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The canonical SMILES for 2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is CC(=O)NC(CSc1ncccc1C(F)(F)F)C(=O)O.
What is the InChIKey of 2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
The InChIKey is RYIQFKURLWWRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N2O3S/c1-6(17)16-8(10(18)19)5-20-9-7(11(12,13)14)3-2-4-15-9/h2-4,8H,5H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-acetamido-3-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid?
2-acetamido-3-[[3-(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-[[3-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoic acid is sourced from PubChem (CID 107768555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).