[1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid

C20H24BClN2O4 — CID 123587024

IUPAC[1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid
SMILESCC(=O)NC(CC(=O)NC(Cc1cccc(C)c1)B(O)O)c1cccc(Cl)c1
InChIInChI=1S/C20H24BClN2O4/c1-13-5-3-6-15(9-13)10-19(21(27)28)24-20(26)12-18(23-14(2)25)16-7-4-8-17(22)11-16/h3-9,11,18-19,27-28H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNYSXENVXRPEPTM-UHFFFAOYSA-N
MW402.69 g/mol
LogP1.96
Rot. Bonds8

About [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid

[1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid (PubChem CID 123587024) has the molecular formula C20H24BClN2O4 and a molecular weight of 402.69 g/mol. Its IUPAC name is [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid.

Molecular Properties

Compound Name[1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid
PubChem CID123587024
Molecular FormulaC20H24BClN2O4
Molecular Weight402.69 g/mol
Exact Mass402.15
IUPAC Name[1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid
SMILESCC(=O)NC(CC(=O)NC(Cc1cccc(C)c1)B(O)O)c1cccc(Cl)c1
InChIInChI=1S/C20H24BClN2O4/c1-13-5-3-6-15(9-13)10-19(21(27)28)24-20(26)12-18(23-14(2)25)16-7-4-8-17(22)11-16/h3-9,11,18-19,27-28H,10,12H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyNYSXENVXRPEPTM-UHFFFAOYSA-N
XLogP1.96
TPSA98.66 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.69
LogP ≤ 51.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

[1-[[3-benzamido-3-(3-chlorophenyl)propanoyl]amino]-2-(4-methylphenyl)ethyl]boronic acid
CID 75307452
3-acetamido-N-[1-(3-chlorophenyl)propyl]-3-phenylpropanamide
CID 134035215
(3S)-3-acetamido-N-[(1R)-1-(3-chlorophenyl)ethyl]-3-phenylpropanamide
CID 9164771
N-[(1R)-1-(3-chlorophenyl)-2-hydroxyethyl]acetamide
CID 169452771
N-[1-(3-chlorophenyl)-3-oxo-3-phenylpropyl]acetamide
CID 86045214
3-acetamido-3-(3-chlorophenyl)-N-pyridin-2-ylpropanamide
CID 110676844
3-acetamido-3-(3-methylphenyl)propanoic acid
CID 63650206
[(1R)-1-[[(2R)-2-(3-chlorophenyl)-4-oxo-4-phenylbutanoyl]amino]-2-(3-ethylphenyl)ethyl]boronic acid
CID 71617581
N-[(1S)-2-hydroxy-1-(3-methylphenyl)ethyl]acetamide
CID 89324001
(3S)-3-acetamido-N-(3-methylphenyl)-3-phenylpropanamide
CID 8713924
4-(3-chlorophenyl)-3-[[2-(3-methylphenyl)acetyl]amino]butanoic acid
CID 67362285
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595

Frequently Asked Questions

What is the IUPAC name of [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid?
The IUPAC name of [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid (CID 123587024) is [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid.
What is the SMILES notation for [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid?
The canonical SMILES for [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid is CC(=O)NC(CC(=O)NC(Cc1cccc(C)c1)B(O)O)c1cccc(Cl)c1.
What is the InChIKey of [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid?
The InChIKey is NYSXENVXRPEPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BClN2O4/c1-13-5-3-6-15(9-13)10-19(21(27)28)24-20(26)12-18(23-14(2)25)16-7-4-8-17(22)11-16/h3-9,11,18-19,27-28H,10,12H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid?
[1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid has a molecular weight of 402.69 g/mol, XLogP of 1.96, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-acetamido-3-(3-chlorophenyl)propanoyl]amino]-2-(3-methylphenyl)ethyl]boronic acid is sourced from PubChem (CID 123587024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).