[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid

C20H22BNO5 — CID 145054177

IUPAC[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
SMILESCCO[C@@H](C(=O)NC(Cc1coc2ccccc12)B(O)O)c1ccccc1
InChIInChI=1S/C20H22BNO5/c1-2-26-19(14-8-4-3-5-9-14)20(23)22-18(21(24)25)12-15-13-27-17-11-7-6-10-16(15)17/h3-11,13,18-19,24-25H,2,12H2,1H3,(H,22,23)/t18?,19-/m1/s1
InChIKeyGZYYAFCYKVTXSR-MUMRKEEXSA-N
MW367.21 g/mol
LogP2.25
Rot. Bonds8

About [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid (PubChem CID 145054177) has the molecular formula C20H22BNO5 and a molecular weight of 367.21 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
PubChem CID145054177
Molecular FormulaC20H22BNO5
Molecular Weight367.21 g/mol
Exact Mass367.16
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
SMILESCCO[C@@H](C(=O)NC(Cc1coc2ccccc12)B(O)O)c1ccccc1
InChIInChI=1S/C20H22BNO5/c1-2-26-19(14-8-4-3-5-9-14)20(23)22-18(21(24)25)12-15-13-27-17-11-7-6-10-16(15)17/h3-11,13,18-19,24-25H,2,12H2,1H3,(H,22,23)/t18?,19-/m1/s1
InChIKeyGZYYAFCYKVTXSR-MUMRKEEXSA-N
XLogP2.25
TPSA91.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.21
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[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-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
CID 140861791
[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
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
CID 140861716
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
[(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
(2S)-3-(1-benzofuran-3-yl)-2-(methylamino)propanoic acid
CID 172529455
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807
[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046947

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid (CID 145054177) is [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid is CCO[C@@H](C(=O)NC(Cc1coc2ccccc12)B(O)O)c1ccccc1.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid?
The InChIKey is GZYYAFCYKVTXSR-MUMRKEEXSA-N. The full InChI is InChI=1S/C20H22BNO5/c1-2-26-19(14-8-4-3-5-9-14)20(23)22-18(21(24)25)12-15-13-27-17-11-7-6-10-16(15)17/h3-11,13,18-19,24-25H,2,12H2,1H3,(H,22,23)/t18?,19-/m1/s1.
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid has a molecular weight of 367.21 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 145054177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).