2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid

C11H17N3O2S — CID 55247551

IUPAC2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid
SMILESCCCNC(CCSc1cnccn1)C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-2-4-13-9(11(15)16)3-7-17-10-8-12-5-6-14-10/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16)
InChIKeyNYTXMMIBCJZNMF-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.41
Rot. Bonds8

About 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid

2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid (PubChem CID 55247551) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid
PubChem CID55247551
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid
SMILESCCCNC(CCSc1cnccn1)C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-2-4-13-9(11(15)16)3-7-17-10-8-12-5-6-14-10/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16)
InChIKeyNYTXMMIBCJZNMF-UHFFFAOYSA-N
XLogP1.41
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
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

Analyze 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic 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-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid?
The IUPAC name of 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid (CID 55247551) is 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid.
What is the SMILES notation for 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid?
The canonical SMILES for 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid is CCCNC(CCSc1cnccn1)C(=O)O.
What is the InChIKey of 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid?
The InChIKey is NYTXMMIBCJZNMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-2-4-13-9(11(15)16)3-7-17-10-8-12-5-6-14-10/h5-6,8-9,13H,2-4,7H2,1H3,(H,15,16).
What are the key properties of 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid?
2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(propylamino)-4-pyrazin-2-ylsulfanylbutanoic acid is sourced from PubChem (CID 55247551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).