[(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid

C18H19BN4O3 — CID 122180396

IUPAC[(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O
InChIInChI=1S/C18H19BN4O3/c24-18(11-14-7-3-1-4-8-14)20-17(19(25)26)13-23-12-16(21-22-23)15-9-5-2-6-10-15/h1-10,12,17,25-26H,11,13H2,(H,20,24)/t17-/m0/s1
InChIKeyQOTDYYRQJSNJQJ-KRWDZBQOSA-N
MW350.19 g/mol
LogP0.68
Rot. Bonds7

About [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid

[(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid (PubChem CID 122180396) has the molecular formula C18H19BN4O3 and a molecular weight of 350.19 g/mol. Its IUPAC name is [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
PubChem CID122180396
Molecular FormulaC18H19BN4O3
Molecular Weight350.19 g/mol
Exact Mass350.16
IUPAC Name[(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid
SMILESO=C(Cc1ccccc1)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O
InChIInChI=1S/C18H19BN4O3/c24-18(11-14-7-3-1-4-8-14)20-17(19(25)26)13-23-12-16(21-22-23)15-9-5-2-6-10-15/h1-10,12,17,25-26H,11,13H2,(H,20,24)/t17-/m0/s1
InChIKeyQOTDYYRQJSNJQJ-KRWDZBQOSA-N
XLogP0.68
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.19
LogP ≤ 50.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Triazole Ligand, 6a
CID 24881257
Triazole Ligand, 6b
CID 24881328
FNDR-20123 free base
CID 50991199
Triazole Ligand, 10a
CID 24881330
Triazole Ligand, 10c
CID 24881331
Triazole Ligand, 12b
CID 24881332
Triazole Ligand, 14a
CID 24881402
Triazole Ligand, 14c
CID 24881403
Triazole Ligand, 6c
CID 24881404
Triazole Ligand, 10b
CID 24881405
Triazole Ligand, 12a
CID 24881407
Triazole Ligand, 12c
CID 24881464

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid?
The IUPAC name of [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid (CID 122180396) is [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid?
The canonical SMILES for [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid is O=C(Cc1ccccc1)N[C@@H](Cn1cc(-c2ccccc2)nn1)B(O)O.
What is the InChIKey of [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid?
The InChIKey is QOTDYYRQJSNJQJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H19BN4O3/c24-18(11-14-7-3-1-4-8-14)20-17(19(25)26)13-23-12-16(21-22-23)15-9-5-2-6-10-15/h1-10,12,17,25-26H,11,13H2,(H,20,24)/t17-/m0/s1.
What are the key properties of [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid?
[(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid has a molecular weight of 350.19 g/mol, XLogP of 0.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(2-phenylacetyl)amino]-2-(4-phenyltriazol-1-yl)ethyl]boronic acid is sourced from PubChem (CID 122180396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).