methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate

C11H16N4O4S — CID 176903887

IUPACmethyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate
SMILESCOC(=O)[C@@H](N)CC=NS(=O)(=O)CCc1cnccn1
InChIInChI=1S/C11H16N4O4S/c1-19-11(16)10(12)2-4-15-20(17,18)7-3-9-8-13-5-6-14-9/h4-6,8,10H,2-3,7,12H2,1H3/t10-/m0/s1
InChIKeySDNVSVIWTJMSRD-JTQLQIEISA-N
MW300.34 g/mol
LogP-0.69
Rot. Bonds7

About methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate

methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate (PubChem CID 176903887) has the molecular formula C11H16N4O4S and a molecular weight of 300.34 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate
PubChem CID176903887
Molecular FormulaC11H16N4O4S
Molecular Weight300.34 g/mol
Exact Mass300.09
IUPAC Namemethyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate
SMILESCOC(=O)[C@@H](N)CC=NS(=O)(=O)CCc1cnccn1
InChIInChI=1S/C11H16N4O4S/c1-19-11(16)10(12)2-4-15-20(17,18)7-3-9-8-13-5-6-14-9/h4-6,8,10H,2-3,7,12H2,1H3/t10-/m0/s1
InChIKeySDNVSVIWTJMSRD-JTQLQIEISA-N
XLogP-0.69
TPSA124.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 5-0.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate?
The IUPAC name of methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate (CID 176903887) is methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate.
What is the SMILES notation for methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate?
The canonical SMILES for methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate is COC(=O)[C@@H](N)CC=NS(=O)(=O)CCc1cnccn1.
What is the InChIKey of methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate?
The InChIKey is SDNVSVIWTJMSRD-JTQLQIEISA-N. The full InChI is InChI=1S/C11H16N4O4S/c1-19-11(16)10(12)2-4-15-20(17,18)7-3-9-8-13-5-6-14-9/h4-6,8,10H,2-3,7,12H2,1H3/t10-/m0/s1.
What are the key properties of methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate?
methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate has a molecular weight of 300.34 g/mol, XLogP of -0.69, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonylimino)butanoate is sourced from PubChem (CID 176903887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).