[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid

C22H25BN2O5 — CID 140861791

IUPAC[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
SMILESC[C@H](C(=O)N[C@@H](Cc1coc2ccccc12)B(O)O)c1ccccc1C(=O)N(C)C
InChIInChI=1S/C22H25BN2O5/c1-14(16-8-4-5-10-18(16)22(27)25(2)3)21(26)24-20(23(28)29)12-15-13-30-19-11-7-6-9-17(15)19/h4-11,13-14,20,28-29H,12H2,1-3H3,(H,24,26)/t14-,20-/m0/s1
InChIKeyLLESFGXCJUNAGH-XOBRGWDASA-N
MW408.26 g/mol
LogP1.98
Rot. Bonds7

About [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid

[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid (PubChem CID 140861791) has the molecular formula C22H25BN2O5 and a molecular weight of 408.26 g/mol. Its IUPAC name is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
PubChem CID140861791
Molecular FormulaC22H25BN2O5
Molecular Weight408.26 g/mol
Exact Mass408.19
IUPAC Name[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid
SMILESC[C@H](C(=O)N[C@@H](Cc1coc2ccccc12)B(O)O)c1ccccc1C(=O)N(C)C
InChIInChI=1S/C22H25BN2O5/c1-14(16-8-4-5-10-18(16)22(27)25(2)3)21(26)24-20(23(28)29)12-15-13-30-19-11-7-6-9-17(15)19/h4-11,13-14,20,28-29H,12H2,1-3H3,(H,24,26)/t14-,20-/m0/s1
InChIKeyLLESFGXCJUNAGH-XOBRGWDASA-N
XLogP1.98
TPSA103.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.26
LogP ≤ 51.98
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

[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[2-(dimethylcarbamoyl)phenyl]acetyl]amino]ethoxy]boronic acid
CID 142771847
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
[2-(1-benzofuran-3-yl)-1-[[(2R)-2-ethoxy-2-phenylacetyl]amino]ethyl]boronic acid
CID 145054177
[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[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-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046947
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
CID 147953274
[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid
CID 174046875
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[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
4-(1-benzofuran-3-yl)-3-methylbutanoic acid
CID 116926807

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid (CID 140861791) is [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid is C[C@H](C(=O)N[C@@H](Cc1coc2ccccc12)B(O)O)c1ccccc1C(=O)N(C)C.
What is the InChIKey of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid?
The InChIKey is LLESFGXCJUNAGH-XOBRGWDASA-N. The full InChI is InChI=1S/C22H25BN2O5/c1-14(16-8-4-5-10-18(16)22(27)25(2)3)21(26)24-20(23(28)29)12-15-13-30-19-11-7-6-9-17(15)19/h4-11,13-14,20,28-29H,12H2,1-3H3,(H,24,26)/t14-,20-/m0/s1.
What are the key properties of [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid?
[(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid has a molecular weight of 408.26 g/mol, XLogP of 1.98, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(1-benzofuran-3-yl)-1-[[(2S)-2-[2-(dimethylcarbamoyl)phenyl]propanoyl]amino]ethyl]boronic acid is sourced from PubChem (CID 140861791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).