[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid

C19H23BN2O4 — CID 145054032

IUPAC[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
SMILESCN(CCC(=O)NC(Cc1ccccc1)B(O)O)C(=O)c1ccccc1
InChIInChI=1S/C19H23BN2O4/c1-22(19(24)16-10-6-3-7-11-16)13-12-18(23)21-17(20(25)26)14-15-8-4-2-5-9-15/h2-11,17,25-26H,12-14H2,1H3,(H,21,23)
InChIKeyRBVSSNLLASZAHI-UHFFFAOYSA-N
MW354.22 g/mol
LogP0.89
Rot. Bonds8

About [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid

[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 145054032) has the molecular formula C19H23BN2O4 and a molecular weight of 354.22 g/mol. Its IUPAC name is [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
PubChem CID145054032
Molecular FormulaC19H23BN2O4
Molecular Weight354.22 g/mol
Exact Mass354.18
IUPAC Name[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid
SMILESCN(CCC(=O)NC(Cc1ccccc1)B(O)O)C(=O)c1ccccc1
InChIInChI=1S/C19H23BN2O4/c1-22(19(24)16-10-6-3-7-11-16)13-12-18(23)21-17(20(25)26)14-15-8-4-2-5-9-15/h2-11,17,25-26H,12-14H2,1H3,(H,21,23)
InChIKeyRBVSSNLLASZAHI-UHFFFAOYSA-N
XLogP0.89
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 50.89
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-phenyl-1-[(2-sulfanylacetyl)amino]ethyl]boronic acid
CID 155517666
[2-(3-ethylphenyl)-1-[(4-oxo-4-phenylbutanoyl)amino]ethyl]boronic acid
CID 71617467
ethane;N-methyl-N-(2-phenylethyl)benzamide
CID 143447769
[(1R)-1-[3-[ethyl-[4-(trifluoromethyl)benzoyl]amino]propanoylamino]-2-(4-fluorophenyl)ethyl]boronic acid
CID 140861595
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
3-[methyl-[(2R)-2-methyl-3-phenylpropanoyl]amino]propanoic acid
CID 99849415
3-(dimethylamino)-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]propanamide
CID 107861208
3-[2-borono-2-[(4-cyclopropyl-4-oxobutanoyl)amino]ethyl]benzoic acid
CID 71011610
3-[[2-[benzoyl(methyl)amino]acetyl]-methylamino]propanoic acid
CID 60988422
N-(2-aminoethyl)-N-methylbenzamide
CID 28707416
[(1R)-1-[[(2S)-2-amino-3-methylbutanoyl]amino]-2-phenylethyl]boronic acid
CID 74765887
N-(3,5-dioxopentyl)-N-methylbenzamide
CID 10243070

Frequently Asked Questions

What is the IUPAC name of [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid (CID 145054032) is [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid is CN(CCC(=O)NC(Cc1ccccc1)B(O)O)C(=O)c1ccccc1.
What is the InChIKey of [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is RBVSSNLLASZAHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN2O4/c1-22(19(24)16-10-6-3-7-11-16)13-12-18(23)21-17(20(25)26)14-15-8-4-2-5-9-15/h2-11,17,25-26H,12-14H2,1H3,(H,21,23).
What are the key properties of [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid?
[1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 354.22 g/mol, XLogP of 0.89, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[benzoyl(methyl)amino]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 145054032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).