2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid

C14H23N3O2S — CID 63381489

IUPAC2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid
SMILESCCCNC(C)(CCCCSc1cnccn1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-3-7-17-14(2,13(18)19)6-4-5-10-20-12-11-15-8-9-16-12/h8-9,11,17H,3-7,10H2,1-2H3,(H,18,19)
InChIKeySBZUYQZRDYLUBK-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.58
Rot. Bonds10

About 2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid

2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid (PubChem CID 63381489) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid
PubChem CID63381489
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Name2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid
SMILESCCCNC(C)(CCCCSc1cnccn1)C(=O)O
InChIInChI=1S/C14H23N3O2S/c1-3-7-17-14(2,13(18)19)6-4-5-10-20-12-11-15-8-9-16-12/h8-9,11,17H,3-7,10H2,1-2H3,(H,18,19)
InChIKeySBZUYQZRDYLUBK-UHFFFAOYSA-N
XLogP2.58
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.58
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-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid?
The IUPAC name of 2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid (CID 63381489) is 2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid.
What is the SMILES notation for 2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid?
The canonical SMILES for 2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid is CCCNC(C)(CCCCSc1cnccn1)C(=O)O.
What is the InChIKey of 2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid?
The InChIKey is SBZUYQZRDYLUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-3-7-17-14(2,13(18)19)6-4-5-10-20-12-11-15-8-9-16-12/h8-9,11,17H,3-7,10H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid?
2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.58, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(propylamino)-6-pyrazin-2-ylsulfanylhexanoic acid is sourced from PubChem (CID 63381489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).