2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid

C13H19N3O4S — CID 122060719

IUPAC2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid
SMILESCCCC(Nc1cncc(SCC(=O)OCC)n1)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-3-5-9(13(18)19)15-10-6-14-7-11(16-10)21-8-12(17)20-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyRQIISLMYVGPUSX-UHFFFAOYSA-N
MW313.38 g/mol
LogP1.80
Rot. Bonds9

About 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid

2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid (PubChem CID 122060719) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid.

Molecular Properties

Compound Name2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid
PubChem CID122060719
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid
SMILESCCCC(Nc1cncc(SCC(=O)OCC)n1)C(=O)O
InChIInChI=1S/C13H19N3O4S/c1-3-5-9(13(18)19)15-10-6-14-7-11(16-10)21-8-12(17)20-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)(H,18,19)
InChIKeyRQIISLMYVGPUSX-UHFFFAOYSA-N
XLogP1.80
TPSA101.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid?
The IUPAC name of 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid (CID 122060719) is 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid.
What is the SMILES notation for 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid?
The canonical SMILES for 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid is CCCC(Nc1cncc(SCC(=O)OCC)n1)C(=O)O.
What is the InChIKey of 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid?
The InChIKey is RQIISLMYVGPUSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-5-9(13(18)19)15-10-6-14-7-11(16-10)21-8-12(17)20-4-2/h6-7,9H,3-5,8H2,1-2H3,(H,15,16)(H,18,19).
What are the key properties of 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid?
2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid has a molecular weight of 313.38 g/mol, XLogP of 1.80, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-ethoxy-2-oxoethyl)sulfanylpyrazin-2-yl]amino]pentanoic acid is sourced from PubChem (CID 122060719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).