[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid

C21H23BN2O6 — CID 142771847

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid
SMILESCN(C)C(=O)c1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)OB(O)O
InChIInChI=1S/C21H23BN2O6/c1-24(2)21(26)17-9-4-3-7-14(17)11-19(25)23-20(30-22(27)28)12-15-13-29-18-10-6-5-8-16(15)18/h3-10,13,20,27-28H,11-12H2,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyQEDFHNQPECHDHL-HXUWFJFHSA-N
MW410.24 g/mol
LogP1.35
Rot. Bonds8

About [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid (PubChem CID 142771847) has the molecular formula C21H23BN2O6 and a molecular weight of 410.24 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid
PubChem CID142771847
Molecular FormulaC21H23BN2O6
Molecular Weight410.24 g/mol
Exact Mass410.16
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid
SMILESCN(C)C(=O)c1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)OB(O)O
InChIInChI=1S/C21H23BN2O6/c1-24(2)21(26)17-9-4-3-7-14(17)11-19(25)23-20(30-22(27)28)12-15-13-29-18-10-6-5-8-16(15)18/h3-10,13,20,27-28H,11-12H2,1-2H3,(H,23,25)/t20-/m1/s1
InChIKeyQEDFHNQPECHDHL-HXUWFJFHSA-N
XLogP1.35
TPSA112.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.24
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid (CID 142771847) is [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid is CN(C)C(=O)c1ccccc1CC(=O)N[C@@H](Cc1coc2ccccc12)OB(O)O.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid?
The InChIKey is QEDFHNQPECHDHL-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H23BN2O6/c1-24(2)21(26)17-9-4-3-7-14(17)11-19(25)23-20(30-22(27)28)12-15-13-29-18-10-6-5-8-16(15)18/h3-10,13,20,27-28H,11-12H2,1-2H3,(H,23,25)/t20-/m1/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid has a molecular weight of 410.24 g/mol, XLogP of 1.35, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid is sourced from PubChem (CID 142771847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).