[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid

C15H21BN4O3 — CID 155511095

IUPAC[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1-c1ccccc1
InChIInChI=1S/C15H21BN4O3/c1-10(2)9-13(16(22)23)17-15(21)14-11(3)20(19-18-14)12-7-5-4-6-8-12/h4-8,10,13,22-23H,9H2,1-3H3,(H,17,21)/t13-/m0/s1
InChIKeyGFMNVWASCVSUEJ-ZDUSSCGKSA-N
MW316.17 g/mol
LogP0.73
Rot. Bonds6

About [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid

[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid (PubChem CID 155511095) has the molecular formula C15H21BN4O3 and a molecular weight of 316.17 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
PubChem CID155511095
Molecular FormulaC15H21BN4O3
Molecular Weight316.17 g/mol
Exact Mass316.17
IUPAC Name[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1-c1ccccc1
InChIInChI=1S/C15H21BN4O3/c1-10(2)9-13(16(22)23)17-15(21)14-11(3)20(19-18-14)12-7-5-4-6-8-12/h4-8,10,13,22-23H,9H2,1-3H3,(H,17,21)/t13-/m0/s1
InChIKeyGFMNVWASCVSUEJ-ZDUSSCGKSA-N
XLogP0.73
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 50.73
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)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid (CID 155511095) is [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid is Cc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1-c1ccccc1.
What is the InChIKey of [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
The InChIKey is GFMNVWASCVSUEJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H21BN4O3/c1-10(2)9-13(16(22)23)17-15(21)14-11(3)20(19-18-14)12-7-5-4-6-8-12/h4-8,10,13,22-23H,9H2,1-3H3,(H,17,21)/t13-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid?
[(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid has a molecular weight of 316.17 g/mol, XLogP of 0.73, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[(5-methyl-1-phenyltriazole-4-carbonyl)amino]butyl]boronic acid is sourced from PubChem (CID 155511095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).