2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid

C13H19N3O3S — CID 119200702

IUPAC2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C)nc(SCC(=O)N(C)C(C)(C)C(=O)O)n1
InChIInChI=1S/C13H19N3O3S/c1-8-6-9(2)15-12(14-8)20-7-10(17)16(5)13(3,4)11(18)19/h6H,7H2,1-5H3,(H,18,19)
InChIKeyLRCLVTPXMOZUJL-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.51
Rot. Bonds5

About 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid

2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid (PubChem CID 119200702) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
PubChem CID119200702
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
SMILESCc1cc(C)nc(SCC(=O)N(C)C(C)(C)C(=O)O)n1
InChIInChI=1S/C13H19N3O3S/c1-8-6-9(2)15-12(14-8)20-7-10(17)16(5)13(3,4)11(18)19/h6H,7H2,1-5H3,(H,18,19)
InChIKeyLRCLVTPXMOZUJL-UHFFFAOYSA-N
XLogP1.51
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid (CID 119200702) is 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid is Cc1cc(C)nc(SCC(=O)N(C)C(C)(C)C(=O)O)n1.
What is the InChIKey of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
The InChIKey is LRCLVTPXMOZUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8-6-9(2)15-12(14-8)20-7-10(17)16(5)13(3,4)11(18)19/h6H,7H2,1-5H3,(H,18,19).
What are the key properties of 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid?
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid is sourced from PubChem (CID 119200702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).