3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid

C13H19N3O3S — CID 119250170

IUPAC3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)nc(SCC(=O)NCC(C)(C)C(=O)O)n1
InChIInChI=1S/C13H19N3O3S/c1-8-5-9(2)16-12(15-8)20-6-10(17)14-7-13(3,4)11(18)19/h5H,6-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyQYZZLZMZYBRNCB-UHFFFAOYSA-N
MW297.38 g/mol
LogP1.41
Rot. Bonds6

About 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid

3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 119250170) has the molecular formula C13H19N3O3S and a molecular weight of 297.38 g/mol. Its IUPAC name is 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid
PubChem CID119250170
Molecular FormulaC13H19N3O3S
Molecular Weight297.38 g/mol
Exact Mass297.11
IUPAC Name3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid
SMILESCc1cc(C)nc(SCC(=O)NCC(C)(C)C(=O)O)n1
InChIInChI=1S/C13H19N3O3S/c1-8-5-9(2)16-12(15-8)20-6-10(17)14-7-13(3,4)11(18)19/h5H,6-7H2,1-4H3,(H,14,17)(H,18,19)
InChIKeyQYZZLZMZYBRNCB-UHFFFAOYSA-N
XLogP1.41
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid with MolForge

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Related Compounds

2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylpropyl)acetamide
CID 47095842
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methylbutan-2-yl)acetamide
CID 46554866
2,2-dimethyl-3-[(2-pyridin-4-ylsulfanylacetyl)amino]propanoic acid
CID 113307726
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[2-(methylamino)propyl]acetamide
CID 120833140
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-tert-butylacetamide
CID 47110965
2-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]-methylamino]-2-methylpropanoic acid
CID 119200702
1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544179
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 39978344
3-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81368159
2-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245230
5-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119246211
2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-prop-2-enylacetamide
CID 4775785

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid (CID 119250170) is 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid is Cc1cc(C)nc(SCC(=O)NCC(C)(C)C(=O)O)n1.
What is the InChIKey of 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is QYZZLZMZYBRNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S/c1-8-5-9(2)16-12(15-8)20-6-10(17)14-7-13(3,4)11(18)19/h5H,6-7H2,1-4H3,(H,14,17)(H,18,19).
What are the key properties of 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid?
3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 297.38 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 119250170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).