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

C21H25BN4O3 — CID 71616431

IUPAC[(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid
SMILESCCc1cccc(C[C@H](NC(=O)CCn2cc(-c3ccccc3)nn2)B(O)O)c1
InChIInChI=1S/C21H25BN4O3/c1-2-16-7-6-8-17(13-16)14-20(22(28)29)23-21(27)11-12-26-15-19(24-25-26)18-9-4-3-5-10-18/h3-10,13,15,20,28-29H,2,11-12,14H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyFGTOMFZELHLVHX-FQEVSTJZSA-N
MW392.27 g/mol
LogP1.64
Rot. Bonds9

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

[(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid (PubChem CID 71616431) has the molecular formula C21H25BN4O3 and a molecular weight of 392.27 g/mol. Its IUPAC name is [(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid
PubChem CID71616431
Molecular FormulaC21H25BN4O3
Molecular Weight392.27 g/mol
Exact Mass392.20
IUPAC Name[(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid
SMILESCCc1cccc(C[C@H](NC(=O)CCn2cc(-c3ccccc3)nn2)B(O)O)c1
InChIInChI=1S/C21H25BN4O3/c1-2-16-7-6-8-17(13-16)14-20(22(28)29)23-21(27)11-12-26-15-19(24-25-26)18-9-4-3-5-10-18/h3-10,13,15,20,28-29H,2,11-12,14H2,1H3,(H,23,27)/t20-/m0/s1
InChIKeyFGTOMFZELHLVHX-FQEVSTJZSA-N
XLogP1.64
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid (CID 71616431) is [(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid is CCc1cccc(C[C@H](NC(=O)CCn2cc(-c3ccccc3)nn2)B(O)O)c1.
What is the InChIKey of [(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid?
The InChIKey is FGTOMFZELHLVHX-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H25BN4O3/c1-2-16-7-6-8-17(13-16)14-20(22(28)29)23-21(27)11-12-26-15-19(24-25-26)18-9-4-3-5-10-18/h3-10,13,15,20,28-29H,2,11-12,14H2,1H3,(H,23,27)/t20-/m0/s1.
What are the key properties of [(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid?
[(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid has a molecular weight of 392.27 g/mol, XLogP of 1.64, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(3-ethylphenyl)-1-[3-(4-phenyltriazol-1-yl)propanoylamino]ethyl]boronic acid is sourced from PubChem (CID 71616431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).