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

C26H27BClNO4 — CID 71617581

IUPAC[(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid
SMILESCCc1cccc(C[C@H](NC(=O)C(CC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)c1
InChIInChI=1S/C26H27BClNO4/c1-2-18-8-6-9-19(14-18)15-25(27(32)33)29-26(31)23(21-12-7-13-22(28)16-21)17-24(30)20-10-4-3-5-11-20/h3-14,16,23,25,32-33H,2,15,17H2,1H3,(H,29,31)/t23?,25-/m0/s1
InChIKeyOEZWCJZOLNMGIL-YNMFNDETSA-N
MW463.77 g/mol
LogP4.00
Rot. Bonds10

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

[(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid (PubChem CID 71617581) has the molecular formula C26H27BClNO4 and a molecular weight of 463.77 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid
PubChem CID71617581
Molecular FormulaC26H27BClNO4
Molecular Weight463.77 g/mol
Exact Mass463.17
IUPAC Name[(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid
SMILESCCc1cccc(C[C@H](NC(=O)C(CC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)c1
InChIInChI=1S/C26H27BClNO4/c1-2-18-8-6-9-19(14-18)15-25(27(32)33)29-26(31)23(21-12-7-13-22(28)16-21)17-24(30)20-10-4-3-5-11-20/h3-14,16,23,25,32-33H,2,15,17H2,1H3,(H,29,31)/t23?,25-/m0/s1
InChIKeyOEZWCJZOLNMGIL-YNMFNDETSA-N
XLogP4.00
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.77
LogP ≤ 54.00
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-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
CID 71617467
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
[1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid
CID 123587024
(3S)-3-(3-chlorophenyl)-1-phenylpentan-1-one
CID 58517183
[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid
CID 75307452
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
2-(3-chlorophenyl)-4-oxo-4-phenylbutanoic acid;6-hydroxy-6-methoxycarbonylcyclohexa-2,4-diene-1-carboxylic acid
CID 157408668
3-chloro-N-[(2R)-4-phenylbutan-2-yl]benzamide
CID 808043
[(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid
CID 71616431
3-amino-1-(3-ethylphenyl)pentan-1-one
CID 116609074
(2S)-4-(3-ethylphenyl)-2-phenylbutanoic acid
CID 125466001
2-amino-1-(3-ethylphenyl)-2-phenylethanone
CID 116551226

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid (CID 71617581) is [(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid is CCc1cccc(C[C@H](NC(=O)C(CC(=O)c2ccccc2)c2cccc(Cl)c2)B(O)O)c1.
What is the InChIKey of [(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid?
The InChIKey is OEZWCJZOLNMGIL-YNMFNDETSA-N. The full InChI is InChI=1S/C26H27BClNO4/c1-2-18-8-6-9-19(14-18)15-25(27(32)33)29-26(31)23(21-12-7-13-22(28)16-21)17-24(30)20-10-4-3-5-11-20/h3-14,16,23,25,32-33H,2,15,17H2,1H3,(H,29,31)/t23?,25-/m0/s1.
What are the key properties of [(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid?
[(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid has a molecular weight of 463.77 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid is sourced from PubChem (CID 71617581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).