2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid

C11H17N3O2S — CID 63381304

IUPAC2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
SMILESCCCNC(C)(CSc1cnccn1)C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-3-4-14-11(2,10(15)16)8-17-9-7-12-5-6-13-9/h5-7,14H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyDXPFAVOIIQFQPU-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.41
Rot. Bonds7

About 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid

2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid (PubChem CID 63381304) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
PubChem CID63381304
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid
SMILESCCCNC(C)(CSc1cnccn1)C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-3-4-14-11(2,10(15)16)8-17-9-7-12-5-6-13-9/h5-7,14H,3-4,8H2,1-2H3,(H,15,16)
InChIKeyDXPFAVOIIQFQPU-UHFFFAOYSA-N
XLogP1.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
The IUPAC name of 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid (CID 63381304) is 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid.
What is the SMILES notation for 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
The canonical SMILES for 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid is CCCNC(C)(CSc1cnccn1)C(=O)O.
What is the InChIKey of 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
The InChIKey is DXPFAVOIIQFQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-3-4-14-11(2,10(15)16)8-17-9-7-12-5-6-13-9/h5-7,14H,3-4,8H2,1-2H3,(H,15,16).
What are the key properties of 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid?
2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-3-pyrazin-2-ylsulfanylpropanoic acid is sourced from PubChem (CID 63381304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).