2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid

C13H19N3O2S — CID 55249872

IUPAC2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid
SMILESCC(CCCSc1cnccn1)(NC1CC1)C(=O)O
InChIInChI=1S/C13H19N3O2S/c1-13(12(17)18,16-10-3-4-10)5-2-8-19-11-9-14-6-7-15-11/h6-7,9-10,16H,2-5,8H2,1H3,(H,17,18)
InChIKeyIGYNDUDFANDHPQ-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.94
Rot. Bonds8

About 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid

2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid (PubChem CID 55249872) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid.

Molecular Properties

Compound Name2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid
PubChem CID55249872
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid
SMILESCC(CCCSc1cnccn1)(NC1CC1)C(=O)O
InChIInChI=1S/C13H19N3O2S/c1-13(12(17)18,16-10-3-4-10)5-2-8-19-11-9-14-6-7-15-11/h6-7,9-10,16H,2-5,8H2,1H3,(H,17,18)
InChIKeyIGYNDUDFANDHPQ-UHFFFAOYSA-N
XLogP1.94
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid?
The IUPAC name of 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid (CID 55249872) is 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid.
What is the SMILES notation for 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid?
The canonical SMILES for 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid is CC(CCCSc1cnccn1)(NC1CC1)C(=O)O.
What is the InChIKey of 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid?
The InChIKey is IGYNDUDFANDHPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-13(12(17)18,16-10-3-4-10)5-2-8-19-11-9-14-6-7-15-11/h6-7,9-10,16H,2-5,8H2,1H3,(H,17,18).
What are the key properties of 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid?
2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid has a molecular weight of 281.38 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylamino)-2-methyl-5-pyrazin-2-ylsulfanylpentanoic acid is sourced from PubChem (CID 55249872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).