3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid

C11H16N2O3S — CID 55152667

IUPAC3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(C)(C)n1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C11H16N2O3S/c1-11(2,3)13-6-5-12-9(10(13)16)17-7-4-8(14)15/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyVGORCTVCBZJVRL-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.57
Rot. Bonds4

About 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid

3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (PubChem CID 55152667) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
PubChem CID55152667
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
SMILESCC(C)(C)n1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C11H16N2O3S/c1-11(2,3)13-6-5-12-9(10(13)16)17-7-4-8(14)15/h5-6H,4,7H2,1-3H3,(H,14,15)
InChIKeyVGORCTVCBZJVRL-UHFFFAOYSA-N
XLogP1.57
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The IUPAC name of 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid (CID 55152667) is 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid.
What is the SMILES notation for 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The canonical SMILES for 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is CC(C)(C)n1ccnc(SCCC(=O)O)c1=O.
What is the InChIKey of 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
The InChIKey is VGORCTVCBZJVRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-11(2,3)13-6-5-12-9(10(13)16)17-7-4-8(14)15/h5-6H,4,7H2,1-3H3,(H,14,15).
What are the key properties of 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid?
3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid is sourced from PubChem (CID 55152667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).