2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid

C10H10F3N3O3S — CID 107768386

IUPAC2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1nccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C10H10F3N3O3S/c1-5(17)15-6(8(18)19)4-20-9-14-3-2-7(16-9)10(11,12)13/h2-3,6H,4H2,1H3,(H,15,17)(H,18,19)
InChIKeyAORRDTQACXACPX-UHFFFAOYSA-N
MW309.27 g/mol
LogP1.18
Rot. Bonds5

About 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid

2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid (PubChem CID 107768386) has the molecular formula C10H10F3N3O3S and a molecular weight of 309.27 g/mol. Its IUPAC name is 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
PubChem CID107768386
Molecular FormulaC10H10F3N3O3S
Molecular Weight309.27 g/mol
Exact Mass309.04
IUPAC Name2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1nccc(C(F)(F)F)n1)C(=O)O
InChIInChI=1S/C10H10F3N3O3S/c1-5(17)15-6(8(18)19)4-20-9-14-3-2-7(16-9)10(11,12)13/h2-3,6H,4H2,1H3,(H,15,17)(H,18,19)
InChIKeyAORRDTQACXACPX-UHFFFAOYSA-N
XLogP1.18
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.27
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid (CID 107768386) is 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid is CC(=O)NC(CSc1nccc(C(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
The InChIKey is AORRDTQACXACPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3O3S/c1-5(17)15-6(8(18)19)4-20-9-14-3-2-7(16-9)10(11,12)13/h2-3,6H,4H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid?
2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid has a molecular weight of 309.27 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-[4-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 107768386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).