[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid

C20H24BNO4 — CID 71617467

IUPAC[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
SMILESCCc1cccc(CC(NC(=O)CCC(=O)c2ccccc2)B(O)O)c1
InChIInChI=1S/C20H24BNO4/c1-2-15-7-6-8-16(13-15)14-19(21(25)26)22-20(24)12-11-18(23)17-9-4-3-5-10-17/h3-10,13,19,25-26H,2,11-12,14H2,1H3,(H,22,24)
InChIKeyCAIHNZRPTQWNJY-UHFFFAOYSA-N
MW353.23 g/mol
LogP1.95
Rot. Bonds9

About [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid

[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid (PubChem CID 71617467) has the molecular formula C20H24BNO4 and a molecular weight of 353.23 g/mol. Its IUPAC name is [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
PubChem CID71617467
Molecular FormulaC20H24BNO4
Molecular Weight353.23 g/mol
Exact Mass353.18
IUPAC Name[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
SMILESCCc1cccc(CC(NC(=O)CCC(=O)c2ccccc2)B(O)O)c1
InChIInChI=1S/C20H24BNO4/c1-2-15-7-6-8-16(13-15)14-19(21(25)26)22-20(24)12-11-18(23)17-9-4-3-5-10-17/h3-10,13,19,25-26H,2,11-12,14H2,1H3,(H,22,24)
InChIKeyCAIHNZRPTQWNJY-UHFFFAOYSA-N
XLogP1.95
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.23
LogP ≤ 51.95
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

[(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid
CID 71616431
[(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid
CID 71617581
3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid
CID 71011610
[2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid
CID 78135033
2-[(4-oxo-4-phenylbutanoyl)amino]-3-phenylpropanoic acid
CID 13294988
[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
CID 145054032
[(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid
CID 71616887
(3S)-2-oxo-3-[(4-oxo-4-phenylbutanoyl)amino]-4-phenylbutanamide
CID 44581193
3-[2-borono-2-[[2-(2-bromophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011546
3-[2-borono-2-[[2-(2-chlorophenyl)acetyl]amino]ethyl]benzoic acid
CID 71011547
[(1R)-2-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
4-(4-ethylphenyl)-N-(2-hydroxy-1-phenylethyl)-4-oxobutanamide
CID 110001369

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid?
The IUPAC name of [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid (CID 71617467) is [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid.
What is the SMILES notation for [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid?
The canonical SMILES for [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid is CCc1cccc(CC(NC(=O)CCC(=O)c2ccccc2)B(O)O)c1.
What is the InChIKey of [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid?
The InChIKey is CAIHNZRPTQWNJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BNO4/c1-2-15-7-6-8-16(13-15)14-19(21(25)26)22-20(24)12-11-18(23)17-9-4-3-5-10-17/h3-10,13,19,25-26H,2,11-12,14H2,1H3,(H,22,24).
What are the key properties of [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid?
[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid has a molecular weight of 353.23 g/mol, XLogP of 1.95, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid is sourced from PubChem (CID 71617467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).