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

C11H16N2O3S — CID 55157364

IUPAC2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid
SMILESCC(C)Cn1ccnc(SC(C)C(=O)O)c1=O
InChIInChI=1S/C11H16N2O3S/c1-7(2)6-13-5-4-12-9(10(13)14)17-8(3)11(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyNDGOGKXIMPUFSX-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.46
Rot. Bonds5

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

2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid (PubChem CID 55157364) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid
PubChem CID55157364
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid
SMILESCC(C)Cn1ccnc(SC(C)C(=O)O)c1=O
InChIInChI=1S/C11H16N2O3S/c1-7(2)6-13-5-4-12-9(10(13)14)17-8(3)11(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16)
InChIKeyNDGOGKXIMPUFSX-UHFFFAOYSA-N
XLogP1.46
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-Tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 55152667
3-(4-Methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 55209015
3-(2-Hydroxyethylsulfanyl)-1-(2-methylpropyl)pyrazin-2-one
CID 62927950
2-(4-Ethyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 62938406
2-(3-Oxo-4-propylpyrazin-2-yl)sulfanylpropanoic acid
CID 62938407
2-(4-Tert-butyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 62938408
2-(3-Oxo-4-propan-2-ylpyrazin-2-yl)sulfanylacetic acid
CID 62938585
2-(4-Ethyl-3-oxopyrazin-2-yl)sulfanylacetic acid
CID 62938587
2-(3-Oxo-4-propylpyrazin-2-yl)sulfanylacetic acid
CID 62938588
2-(4-Methyl-3-oxopyrazin-2-yl)sulfanylpropanoic acid
CID 62938680
2-[4-(2-Methylpropyl)-3-oxopyrazin-2-yl]sulfanylacetic acid
CID 62938754
2-(4-Tert-butyl-3-oxopyrazin-2-yl)sulfanylacetic acid
CID 62938755

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid?
The IUPAC name of 2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid (CID 55157364) is 2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid?
The canonical SMILES for 2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid is CC(C)Cn1ccnc(SC(C)C(=O)O)c1=O.
What is the InChIKey of 2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid?
The InChIKey is NDGOGKXIMPUFSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-7(2)6-13-5-4-12-9(10(13)14)17-8(3)11(15)16/h4-5,7-8H,6H2,1-3H3,(H,15,16).
What are the key properties of 2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid?
2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid has a molecular weight of 256.33 g/mol, XLogP of 1.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-methylpropyl)-3-oxopyrazin-2-yl]sulfanylpropanoic acid is sourced from PubChem (CID 55157364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).