methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate

C11H17N3O2S — CID 170770040

IUPACmethyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCCc1cnccn1
InChIInChI=1S/C11H17N3O2S/c1-16-11(15)10(12)3-7-17-6-2-9-8-13-4-5-14-9/h4-5,8,10H,2-3,6-7,12H2,1H3
InChIKeyLZCMWYZYKWFCHU-UHFFFAOYSA-N
MW255.34 g/mol
LogP0.64
Rot. Bonds7

About methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate

methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate (PubChem CID 170770040) has the molecular formula C11H17N3O2S and a molecular weight of 255.34 g/mol. Its IUPAC name is methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate.

Molecular Properties

Compound Namemethyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate
PubChem CID170770040
Molecular FormulaC11H17N3O2S
Molecular Weight255.34 g/mol
Exact Mass255.10
IUPAC Namemethyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate
SMILESCOC(=O)C(N)CCSCCc1cnccn1
InChIInChI=1S/C11H17N3O2S/c1-16-11(15)10(12)3-7-17-6-2-9-8-13-4-5-14-9/h4-5,8,10H,2-3,6-7,12H2,1H3
InChIKeyLZCMWYZYKWFCHU-UHFFFAOYSA-N
XLogP0.64
TPSA78.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 50.64
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 methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate?
The IUPAC name of methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate (CID 170770040) is methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate.
What is the SMILES notation for methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate?
The canonical SMILES for methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate is COC(=O)C(N)CCSCCc1cnccn1.
What is the InChIKey of methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate?
The InChIKey is LZCMWYZYKWFCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2S/c1-16-11(15)10(12)3-7-17-6-2-9-8-13-4-5-14-9/h4-5,8,10H,2-3,6-7,12H2,1H3.
What are the key properties of methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate?
methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate has a molecular weight of 255.34 g/mol, XLogP of 0.64, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-4-(2-pyrazin-2-ylethylsulfanyl)butanoate is sourced from PubChem (CID 170770040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).