[(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid

C16H23BN4O3 — CID 155534083

IUPAC[(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1Cc1ccccc1
InChIInChI=1S/C16H23BN4O3/c1-11(2)9-14(17(23)24)18-16(22)15-12(3)21(20-19-15)10-13-7-5-4-6-8-13/h4-8,11,14,23-24H,9-10H2,1-3H3,(H,18,22)/t14-/m0/s1
InChIKeyKYQXFSIZVKGSKP-AWEZNQCLSA-N
MW330.20 g/mol
LogP0.79
Rot. Bonds7

About [(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid

[(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid (PubChem CID 155534083) has the molecular formula C16H23BN4O3 and a molecular weight of 330.20 g/mol. Its IUPAC name is [(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
PubChem CID155534083
Molecular FormulaC16H23BN4O3
Molecular Weight330.20 g/mol
Exact Mass330.19
IUPAC Name[(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid
SMILESCc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1Cc1ccccc1
InChIInChI=1S/C16H23BN4O3/c1-11(2)9-14(17(23)24)18-16(22)15-12(3)21(20-19-15)10-13-7-5-4-6-8-13/h4-8,11,14,23-24H,9-10H2,1-3H3,(H,18,22)/t14-/m0/s1
InChIKeyKYQXFSIZVKGSKP-AWEZNQCLSA-N
XLogP0.79
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 50.79
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)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid (CID 155534083) is [(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid is Cc1c(C(=O)N[C@@H](CC(C)C)B(O)O)nnn1Cc1ccccc1.
What is the InChIKey of [(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
The InChIKey is KYQXFSIZVKGSKP-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23BN4O3/c1-11(2)9-14(17(23)24)18-16(22)15-12(3)21(20-19-15)10-13-7-5-4-6-8-13/h4-8,11,14,23-24H,9-10H2,1-3H3,(H,18,22)/t14-/m0/s1.
What are the key properties of [(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid?
[(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid has a molecular weight of 330.20 g/mol, XLogP of 0.79, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 155534083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).