2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid

C12H17N3O3S — CID 65038651

IUPAC2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1nc(C)c(C)c(C)n1)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-6-7(2)13-12(14-8(6)3)19-5-10(11(17)18)15-9(4)16/h10H,5H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyURXWGCOJUGVYCJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.08
Rot. Bonds5

About 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid

2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid (PubChem CID 65038651) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
PubChem CID65038651
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Name2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid
SMILESCC(=O)NC(CSc1nc(C)c(C)c(C)n1)C(=O)O
InChIInChI=1S/C12H17N3O3S/c1-6-7(2)13-12(14-8(6)3)19-5-10(11(17)18)15-9(4)16/h10H,5H2,1-4H3,(H,15,16)(H,17,18)
InChIKeyURXWGCOJUGVYCJ-UHFFFAOYSA-N
XLogP1.08
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid (CID 65038651) is 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid is CC(=O)NC(CSc1nc(C)c(C)c(C)n1)C(=O)O.
What is the InChIKey of 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
The InChIKey is URXWGCOJUGVYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-6-7(2)13-12(14-8(6)3)19-5-10(11(17)18)15-9(4)16/h10H,5H2,1-4H3,(H,15,16)(H,17,18).
What are the key properties of 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid?
2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.08, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamido-3-(4,5,6-trimethylpyrimidin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 65038651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).