[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid

C18H18BN3O5 — CID 174046875

IUPAC[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid
SMILESO=C(NCc1ccccn1)C(=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H18BN3O5/c23-17(21-10-13-5-3-4-8-20-13)18(24)22-16(19(25)26)9-12-11-27-15-7-2-1-6-14(12)15/h1-8,11,16,25-26H,9-10H2,(H,21,23)(H,22,24)
InChIKeyBIYQUWRVVLKPDD-UHFFFAOYSA-N
MW367.17 g/mol
LogP0.18
Rot. Bonds6

About [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid (PubChem CID 174046875) has the molecular formula C18H18BN3O5 and a molecular weight of 367.17 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid
PubChem CID174046875
Molecular FormulaC18H18BN3O5
Molecular Weight367.17 g/mol
Exact Mass367.13
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid
SMILESO=C(NCc1ccccn1)C(=O)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H18BN3O5/c23-17(21-10-13-5-3-4-8-20-13)18(24)22-16(19(25)26)9-12-11-27-15-7-2-1-6-14(12)15/h1-8,11,16,25-26H,9-10H2,(H,21,23)(H,22,24)
InChIKeyBIYQUWRVVLKPDD-UHFFFAOYSA-N
XLogP0.18
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 50.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175573277
[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046947
[2-(1-benzofuran-3-yl)-1-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046897
N-benzyl-N'-(pyridin-2-ylmethyl)oxamide
CID 3109924
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
N'-(1-phenylethyl)-N-(pyridin-2-ylmethyl)oxamide
CID 3136532
N'-(pyridin-2-ylmethyl)-N-[2-(pyridin-2-ylmethylamino)ethyl]oxamide
CID 71676617
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid
CID 140861715
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
CID 140861791
[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
CID 145054177

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid (CID 174046875) is [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid is O=C(NCc1ccccn1)C(=O)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid?
The InChIKey is BIYQUWRVVLKPDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BN3O5/c23-17(21-10-13-5-3-4-8-20-13)18(24)22-16(19(25)26)9-12-11-27-15-7-2-1-6-14(12)15/h1-8,11,16,25-26H,9-10H2,(H,21,23)(H,22,24).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid has a molecular weight of 367.17 g/mol, XLogP of 0.18, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 174046875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).