[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid

C24H28BN3O6 — CID 174106029

IUPAC[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESCOCCNC(=O)C(C#N)=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C24H28BN3O6/c1-33-13-11-27-24(30)20(17-26)14-19-8-5-9-21(15-19)34-12-10-23(29)28-22(25(31)32)16-18-6-3-2-4-7-18/h2-9,14-15,22,31-32H,10-13,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyBXJRNAVLXWZEKQ-UHFFFAOYSA-N
MW465.32 g/mol
LogP0.86
Rot. Bonds13

About [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid

[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid (PubChem CID 174106029) has the molecular formula C24H28BN3O6 and a molecular weight of 465.32 g/mol. Its IUPAC name is [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
PubChem CID174106029
Molecular FormulaC24H28BN3O6
Molecular Weight465.32 g/mol
Exact Mass465.21
IUPAC Name[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
SMILESCOCCNC(=O)C(C#N)=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1
InChIInChI=1S/C24H28BN3O6/c1-33-13-11-27-24(30)20(17-26)14-19-8-5-9-21(15-19)34-12-10-23(29)28-22(25(31)32)16-18-6-3-2-4-7-18/h2-9,14-15,22,31-32H,10-13,16H2,1H3,(H,27,30)(H,28,29)
InChIKeyBXJRNAVLXWZEKQ-UHFFFAOYSA-N
XLogP0.86
TPSA140.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.32
LogP ≤ 50.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3-[3-[2-cyano-3-[(1-methoxy-2-methylpropan-2-yl)amino]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106232
(E)-2-cyano-3-(3-ethoxyphenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 124625870
3-[3-[2-cyano-3-oxo-3-(2-phenylethylamino)prop-1-enyl]phenoxy]propanoic acid
CID 76877981
[1-[3-[3-[2-cyano-3-[4-(oxetan-3-yl)piperazin-1-yl]-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106148
(E)-2-cyano-3-[3-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenyl]-N-(2-methoxyethyl)prop-2-enamide
CID 2423595
[1-[3-[3-[2-cyano-2-[5-(trifluoromethyl)-2-pyridinyl]ethenyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid
CID 174106214
[(1R)-1-[3-(3-methylphenoxy)propanoylamino]-2-phenylethyl]boronic acid
CID 174135595
[1-[[2-[[3-[2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]phenyl]methoxy]acetyl]amino]-2-phenylethyl]boronic acid
CID 174105994
2-benzoyl-3-[3-(2-methoxyethoxy)phenyl]prop-2-enenitrile
CID 76888719
2-methoxyethyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 2623270
(E)-2-cyano-N-(1-phenylethyl)-3-(3-phenylmethoxyphenyl)prop-2-enamide
CID 6087867
methyl (E)-2-cyano-3-(3-phenylmethoxyphenyl)prop-2-enoate
CID 902994

Frequently Asked Questions

What is the IUPAC name of [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The IUPAC name of [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid (CID 174106029) is [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid.
What is the SMILES notation for [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The canonical SMILES for [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid is COCCNC(=O)C(C#N)=Cc1cccc(OCCC(=O)NC(Cc2ccccc2)B(O)O)c1.
What is the InChIKey of [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
The InChIKey is BXJRNAVLXWZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BN3O6/c1-33-13-11-27-24(30)20(17-26)14-19-8-5-9-21(15-19)34-12-10-23(29)28-22(25(31)32)16-18-6-3-2-4-7-18/h2-9,14-15,22,31-32H,10-13,16H2,1H3,(H,27,30)(H,28,29).
What are the key properties of [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid?
[1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid has a molecular weight of 465.32 g/mol, XLogP of 0.86, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-[3-[2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]phenoxy]propanoylamino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 174106029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).