1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid

C11H17BN4O5 — CID 168920116

IUPAC1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(C)B(O)O
InChIInChI=1S/C11H17BN4O5/c1-7(12(19)20)15-11(18)9(6-21-2)16-10(17)8-5-13-3-4-14-8/h3-5,7,9,19-20H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyWATHMNPXLMHCID-UHFFFAOYSA-N
MW296.09 g/mol
LogP-2.26
Rot. Bonds7

About 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid

1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid (PubChem CID 168920116) has the molecular formula C11H17BN4O5 and a molecular weight of 296.09 g/mol. Its IUPAC name is 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid.

Molecular Properties

Compound Name1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
PubChem CID168920116
Molecular FormulaC11H17BN4O5
Molecular Weight296.09 g/mol
Exact Mass296.13
IUPAC Name1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(C)B(O)O
InChIInChI=1S/C11H17BN4O5/c1-7(12(19)20)15-11(18)9(6-21-2)16-10(17)8-5-13-3-4-14-8/h3-5,7,9,19-20H,6H2,1-2H3,(H,15,18)(H,16,17)
InChIKeyWATHMNPXLMHCID-UHFFFAOYSA-N
XLogP-2.26
TPSA133.67 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.09
LogP ≤ 5-2.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051569
5-[2-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]phenyl]pentan-2-ylboronic acid
CID 174051925
[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174051411
[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174050911
ethane;N-propan-2-ylpyrazine-2-carboxamide
CID 143147775
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
[(1R)-3-methyl-1-[[3-(1-methylimidazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174052212
5-methoxy-5-oxo-2-(pyrazine-2-carbonylamino)pentanoic acid
CID 82786676
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-(pyrazine-2-carbonylamino)propanoic acid
CID 53362907
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
N-(2,4-dimethylpentan-3-yl)pyrazine-2-carboxamide
CID 20782723

Frequently Asked Questions

What is the IUPAC name of 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid?
The IUPAC name of 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid (CID 168920116) is 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid.
What is the SMILES notation for 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid?
The canonical SMILES for 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid is COCC(NC(=O)c1cnccn1)C(=O)NC(C)B(O)O.
What is the InChIKey of 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid?
The InChIKey is WATHMNPXLMHCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN4O5/c1-7(12(19)20)15-11(18)9(6-21-2)16-10(17)8-5-13-3-4-14-8/h3-5,7,9,19-20H,6H2,1-2H3,(H,15,18)(H,16,17).
What are the key properties of 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid?
1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid has a molecular weight of 296.09 g/mol, XLogP of -2.26, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid is sourced from PubChem (CID 168920116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).