[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid

C19H20BNO4 — CID 78135487

IUPAC[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
SMILESO=C(CCc1ccccc1)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H20BNO4/c22-19(11-10-14-6-2-1-3-7-14)21-18(20(23)24)12-15-13-25-17-9-5-4-8-16(15)17/h1-9,13,18,23-24H,10-12H2,(H,21,22)
InChIKeyWRDRUHOPUCWQHZ-UHFFFAOYSA-N
MW337.18 g/mol
LogP2.10
Rot. Bonds7

About [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid (PubChem CID 78135487) has the molecular formula C19H20BNO4 and a molecular weight of 337.18 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
PubChem CID78135487
Molecular FormulaC19H20BNO4
Molecular Weight337.18 g/mol
Exact Mass337.15
IUPAC Name[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
SMILESO=C(CCc1ccccc1)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C19H20BNO4/c22-19(11-10-14-6-2-1-3-7-14)21-18(20(23)24)12-15-13-25-17-9-5-4-8-16(15)17/h1-9,13,18,23-24H,10-12H2,(H,21,22)
InChIKeyWRDRUHOPUCWQHZ-UHFFFAOYSA-N
XLogP2.10
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.18
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
CID 140861716
[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
CID 145054177
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 175360912

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid (CID 78135487) is [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid is O=C(CCc1ccccc1)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid?
The InChIKey is WRDRUHOPUCWQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BNO4/c22-19(11-10-14-6-2-1-3-7-14)21-18(20(23)24)12-15-13-25-17-9-5-4-8-16(15)17/h1-9,13,18,23-24H,10-12H2,(H,21,22).
What are the key properties of [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid has a molecular weight of 337.18 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid is sourced from PubChem (CID 78135487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).