[(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid

C22H27BN4O4 — CID 71616887

IUPAC[(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid
SMILESCCc1cccc(C[C@H](NC(=O)CCn2cc(-c3ccccc3OC)nn2)B(O)O)c1
InChIInChI=1S/C22H27BN4O4/c1-3-16-7-6-8-17(13-16)14-21(23(29)30)24-22(28)11-12-27-15-19(25-26-27)18-9-4-5-10-20(18)31-2/h4-10,13,15,21,29-30H,3,11-12,14H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyWEXCUYIRSZDPDP-NRFANRHFSA-N
MW422.29 g/mol
LogP1.65
Rot. Bonds10

About [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid

[(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid (PubChem CID 71616887) has the molecular formula C22H27BN4O4 and a molecular weight of 422.29 g/mol. Its IUPAC name is [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid
PubChem CID71616887
Molecular FormulaC22H27BN4O4
Molecular Weight422.29 g/mol
Exact Mass422.21
IUPAC Name[(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid
SMILESCCc1cccc(C[C@H](NC(=O)CCn2cc(-c3ccccc3OC)nn2)B(O)O)c1
InChIInChI=1S/C22H27BN4O4/c1-3-16-7-6-8-17(13-16)14-21(23(29)30)24-22(28)11-12-27-15-19(25-26-27)18-9-4-5-10-20(18)31-2/h4-10,13,15,21,29-30H,3,11-12,14H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyWEXCUYIRSZDPDP-NRFANRHFSA-N
XLogP1.65
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.29
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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
[2-(3-ethylphenyl)-1-(3-indazol-1-ylpropanoylamino)ethyl]boronic acid
CID 78135033
1-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]pyrrolidine-2,5-dione
CID 167764428
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[4-(2-propan-2-yloxyphenyl)triazol-1-yl]acetamide
CID 166287289
4-(2-methoxyphenyl)-1-[2-(1-methylpyrazol-4-yl)ethyl]triazole
CID 146140960
ethyl (2S)-2-[[2-[4-(3,4-dimethoxyphenyl)triazol-1-yl]acetyl]amino]-3-phenylpropanoate
CID 23760440
1-[(2R,3R,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-propan-2-ylurea
CID 54641759
N-[(2R,3S,6S)-2-(hydroxymethyl)-6-[2-[4-(2-methoxyphenyl)triazol-1-yl]ethyl]oxan-3-yl]-3-methoxybenzenesulfonamide
CID 54640399
methyl 2-[[4-[2-(difluoromethoxy)phenyl]triazol-1-yl]methyl]-1-methylbenzimidazole-5-carboxylate
CID 154851494
[1-[3-(benzimidazol-1-yl)propanoylamino]-2-[3-(trifluoromethyl)phenyl]ethyl]boronic acid
CID 78135095
N-(2-methoxyphenyl)-3-[4-(methylaminomethyl)triazol-1-yl]propanamide
CID 66192499
[2-(3-ethylphenyl)-1-(3-methylsulfonylpropanoylamino)ethoxy]boronic acid
CID 175107678

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid (CID 71616887) is [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid is CCc1cccc(C[C@H](NC(=O)CCn2cc(-c3ccccc3OC)nn2)B(O)O)c1.
What is the InChIKey of [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid?
The InChIKey is WEXCUYIRSZDPDP-NRFANRHFSA-N. The full InChI is InChI=1S/C22H27BN4O4/c1-3-16-7-6-8-17(13-16)14-21(23(29)30)24-22(28)11-12-27-15-19(25-26-27)18-9-4-5-10-20(18)31-2/h4-10,13,15,21,29-30H,3,11-12,14H2,1-2H3,(H,24,28)/t21-/m0/s1.
What are the key properties of [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid?
[(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid has a molecular weight of 422.29 g/mol, XLogP of 1.65, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-ethylphenyl)-1-[3-[4-(2-methoxyphenyl)triazol-1-yl]propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 71616887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).