2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid

C11H17N3O2S — CID 55247748

IUPAC2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid
SMILESCC(N)(CCCCSc1cnccn1)C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-11(12,10(15)16)4-2-3-7-17-9-8-13-5-6-14-9/h5-6,8H,2-4,7,12H2,1H3,(H,15,16)
InChIKeyZXMLEYPNYWKLHO-UHFFFAOYSA-N
MW255.34 g/mol
LogP1.54
Rot. Bonds7

About 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid

2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid (PubChem CID 55247748) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid.

Molecular Properties

Compound Name2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid
PubChem CID55247748
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Name2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid
SMILESCC(N)(CCCCSc1cnccn1)C(=O)O
InChIInChI=1S/C11H17N3O2S/c1-11(12,10(15)16)4-2-3-7-17-9-8-13-5-6-14-9/h5-6,8H,2-4,7,12H2,1H3,(H,15,16)
InChIKeyZXMLEYPNYWKLHO-UHFFFAOYSA-N
XLogP1.54
TPSA89.10 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 ≤ 51.54
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-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid?
The IUPAC name of 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid (CID 55247748) is 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid.
What is the SMILES notation for 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid?
The canonical SMILES for 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid is CC(N)(CCCCSc1cnccn1)C(=O)O.
What is the InChIKey of 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid?
The InChIKey is ZXMLEYPNYWKLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-11(12,10(15)16)4-2-3-7-17-9-8-13-5-6-14-9/h5-6,8H,2-4,7,12H2,1H3,(H,15,16).
What are the key properties of 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid?
2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid has a molecular weight of 255.34 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-methyl-6-pyrazin-2-ylsulfanylhexanoic acid is sourced from PubChem (CID 55247748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).