3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid

C11H16N2O3S — CID 62941035

IUPAC3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid
SMILESCC(C)Cn1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C11H16N2O3S/c1-8(2)7-13-5-4-12-10(11(13)16)17-6-3-9(14)15/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeySXQNGPLVECKRLG-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.47
Rot. Bonds6

About 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid

3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid (PubChem CID 62941035) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid
PubChem CID62941035
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid
SMILESCC(C)Cn1ccnc(SCCC(=O)O)c1=O
InChIInChI=1S/C11H16N2O3S/c1-8(2)7-13-5-4-12-10(11(13)16)17-6-3-9(14)15/h4-5,8H,3,6-7H2,1-2H3,(H,14,15)
InChIKeySXQNGPLVECKRLG-UHFFFAOYSA-N
XLogP1.47
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid (CID 62941035) is 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid is CC(C)Cn1ccnc(SCCC(=O)O)c1=O.
What is the InChIKey of 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid?
The InChIKey is SXQNGPLVECKRLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-8(2)7-13-5-4-12-10(11(13)16)17-6-3-9(14)15/h4-5,8H,3,6-7H2,1-2H3,(H,14,15).
What are the key properties of 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid?
3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 62941035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).