3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid

C12H17N3O4S — CID 122059550

IUPAC3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid
SMILESCCOC(=O)CSc1cncc(N(C)CCC(=O)O)n1
InChIInChI=1S/C12H17N3O4S/c1-3-19-12(18)8-20-10-7-13-6-9(14-10)15(2)5-4-11(16)17/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyLHOHUMOHTZKBQY-UHFFFAOYSA-N
MW299.35 g/mol
LogP1.04
Rot. Bonds8

About 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid

3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid (PubChem CID 122059550) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid
PubChem CID122059550
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid
SMILESCCOC(=O)CSc1cncc(N(C)CCC(=O)O)n1
InChIInChI=1S/C12H17N3O4S/c1-3-19-12(18)8-20-10-7-13-6-9(14-10)15(2)5-4-11(16)17/h6-7H,3-5,8H2,1-2H3,(H,16,17)
InChIKeyLHOHUMOHTZKBQY-UHFFFAOYSA-N
XLogP1.04
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]acetic acid
CID 120963858
2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid
CID 122060719
3-[(6-cyanopyrazin-2-yl)-methylamino]propanoic acid
CID 167888305
4-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]cyclohexane-1-carboxylic acid
CID 122060207
3-[(5,6-dimethylpyrazin-2-yl)-methylamino]propanoic acid
CID 114474321
2-[(6-ethylsulfanylpyrazin-2-yl)-methylamino]-N-propan-2-ylacetamide
CID 71996695
ethyl 3-[methyl-(6-methylpyrimidin-4-yl)amino]propanoate
CID 55209509
ethyl 2-(2-hydrazinyl-6-methylpyrimidin-4-yl)sulfanylacetate
CID 80922929
ethyl 2-(6-hydrazinyl-2-methylpyrimidin-4-yl)sulfanylacetate
CID 80923704
ethyl 3-[(5-bromo-4-methyl-2-pyridinyl)-methylamino]propanoate
CID 115899127
ethyl 2-[[6-(methylamino)-2-pyridinyl]sulfanyl]acetate
CID 80885994
6-[2-ethoxyethyl(methyl)amino]pyrazine-2-carboxamide
CID 133445878

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid (CID 122059550) is 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid is CCOC(=O)CSc1cncc(N(C)CCC(=O)O)n1.
What is the InChIKey of 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid?
The InChIKey is LHOHUMOHTZKBQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-3-19-12(18)8-20-10-7-13-6-9(14-10)15(2)5-4-11(16)17/h6-7H,3-5,8H2,1-2H3,(H,16,17).
What are the key properties of 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid?
3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid has a molecular weight of 299.35 g/mol, XLogP of 1.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]-methylamino]propanoic acid is sourced from PubChem (CID 122059550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).