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

C11H18N4O3S — CID 170770675

IUPACmethyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate
SMILES[H]N=S(=O)(CCc1cnccn1)CC[C@H](N)C(=O)OC
InChIInChI=1S/C11H18N4O3S/c1-18-11(16)10(12)3-7-19(13,17)6-2-9-8-14-4-5-15-9/h4-5,8,10,13H,2-3,6-7,12H2,1H3/t10-,19?/m0/s1
InChIKeyQYOSREDTQQWPJI-IHBJSSOOSA-N
MW286.36 g/mol
LogP-0.04
Rot. Bonds7

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

methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate (PubChem CID 170770675) has the molecular formula C11H18N4O3S and a molecular weight of 286.36 g/mol. Its IUPAC name is methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate
PubChem CID170770675
Molecular FormulaC11H18N4O3S
Molecular Weight286.36 g/mol
Exact Mass286.11
IUPAC Namemethyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate
SMILES[H]N=S(=O)(CCc1cnccn1)CC[C@H](N)C(=O)OC
InChIInChI=1S/C11H18N4O3S/c1-18-11(16)10(12)3-7-19(13,17)6-2-9-8-14-4-5-15-9/h4-5,8,10,13H,2-3,6-7,12H2,1H3/t10-,19?/m0/s1
InChIKeyQYOSREDTQQWPJI-IHBJSSOOSA-N
XLogP-0.04
TPSA119.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate?
The IUPAC name of methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate (CID 170770675) is methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate.
What is the SMILES notation for methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate?
The canonical SMILES for methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate is [H]N=S(=O)(CCc1cnccn1)CC[C@H](N)C(=O)OC.
What is the InChIKey of methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate?
The InChIKey is QYOSREDTQQWPJI-IHBJSSOOSA-N. The full InChI is InChI=1S/C11H18N4O3S/c1-18-11(16)10(12)3-7-19(13,17)6-2-9-8-14-4-5-15-9/h4-5,8,10,13H,2-3,6-7,12H2,1H3/t10-,19?/m0/s1.
What are the key properties of methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate?
methyl (2S)-2-amino-4-(2-pyrazin-2-ylethylsulfonimidoyl)butanoate has a molecular weight of 286.36 g/mol, XLogP of -0.04, 7 rotatable bonds, 2 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-ylethylsulfonimidoyl)butanoate is sourced from PubChem (CID 170770675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).