ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate

C12H19N3O2S — CID 63381201

IUPACethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
SMILESCCOC(=O)C(C)(N)CCCSc1cnccn1
InChIInChI=1S/C12H19N3O2S/c1-3-17-11(16)12(2,13)5-4-8-18-10-9-14-6-7-15-10/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyLSZQKNDFDPJHFM-UHFFFAOYSA-N
MW269.37 g/mol
LogP1.63
Rot. Bonds7

About ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate

ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate (PubChem CID 63381201) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate.

Molecular Properties

Compound Nameethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
PubChem CID63381201
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nameethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate
SMILESCCOC(=O)C(C)(N)CCCSc1cnccn1
InChIInChI=1S/C12H19N3O2S/c1-3-17-11(16)12(2,13)5-4-8-18-10-9-14-6-7-15-10/h6-7,9H,3-5,8,13H2,1-2H3
InChIKeyLSZQKNDFDPJHFM-UHFFFAOYSA-N
XLogP1.63
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate?
The IUPAC name of ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate (CID 63381201) is ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate.
What is the SMILES notation for ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate?
The canonical SMILES for ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate is CCOC(=O)C(C)(N)CCCSc1cnccn1.
What is the InChIKey of ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate?
The InChIKey is LSZQKNDFDPJHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-3-17-11(16)12(2,13)5-4-8-18-10-9-14-6-7-15-10/h6-7,9H,3-5,8,13H2,1-2H3.
What are the key properties of ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate?
ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate has a molecular weight of 269.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-2-methyl-5-pyrazin-2-ylsulfanylpentanoate is sourced from PubChem (CID 63381201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).