[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid

C19H24BClN4O6 — CID 174051411

IUPAC[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCOc1ccc(Cl)cc1C)B(O)O
InChIInChI=1S/C19H24BClN4O6/c1-12-9-13(21)3-4-16(12)31-8-5-17(20(28)29)25-19(27)15(11-30-2)24-18(26)14-10-22-6-7-23-14/h3-4,6-7,9-10,15,17,28-29H,5,8,11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBYPNIQSNIASWEX-UHFFFAOYSA-N
MW450.69 g/mol
LogP0.15
Rot. Bonds11

About [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid

[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid (PubChem CID 174051411) has the molecular formula C19H24BClN4O6 and a molecular weight of 450.69 g/mol. Its IUPAC name is [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid.

Molecular Properties

Compound Name[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
PubChem CID174051411
Molecular FormulaC19H24BClN4O6
Molecular Weight450.69 g/mol
Exact Mass450.15
IUPAC Name[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
SMILESCOCC(NC(=O)c1cnccn1)C(=O)NC(CCOc1ccc(Cl)cc1C)B(O)O
InChIInChI=1S/C19H24BClN4O6/c1-12-9-13(21)3-4-16(12)31-8-5-17(20(28)29)25-19(27)15(11-30-2)24-18(26)14-10-22-6-7-23-14/h3-4,6-7,9-10,15,17,28-29H,5,8,11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyBYPNIQSNIASWEX-UHFFFAOYSA-N
XLogP0.15
TPSA142.90 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 50.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[3-(4-chloro-3-fluorophenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid
CID 174050911
[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]ethylboronic acid
CID 168920116
[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
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
N'-[(2R)-2-(2,4-dichlorophenoxy)propanoyl]pyrazine-2-carbohydrazide
CID 1108004
[(1R)-4-(4-hydroxyphenyl)-1-[[3-hydroxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051867
[(1R)-1-[[(2S)-3-methylsulfonyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919656
N-[(2S)-1-[(4-chlorophenyl)methylamino]-3-hydroxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
CID 6724624
5-methoxy-5-oxo-2-(pyrazine-2-carbonylamino)pentanoic acid
CID 82786676
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136

Frequently Asked Questions

What is the IUPAC name of [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid?
The IUPAC name of [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid (CID 174051411) is [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid.
What is the SMILES notation for [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid?
The canonical SMILES for [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid is COCC(NC(=O)c1cnccn1)C(=O)NC(CCOc1ccc(Cl)cc1C)B(O)O.
What is the InChIKey of [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid?
The InChIKey is BYPNIQSNIASWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BClN4O6/c1-12-9-13(21)3-4-16(12)31-8-5-17(20(28)29)25-19(27)15(11-30-2)24-18(26)14-10-22-6-7-23-14/h3-4,6-7,9-10,15,17,28-29H,5,8,11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid?
[3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid has a molecular weight of 450.69 g/mol, XLogP of 0.15, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chloro-2-methylphenoxy)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]propyl]boronic acid is sourced from PubChem (CID 174051411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).