[(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid

C12H18BNO3 — CID 147015730

IUPAC[(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid
SMILESCCCC(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C12H18BNO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11,16-17H,2,6,9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyAUSSHJQGUQTRPJ-NSHDSACASA-N
MW235.09 g/mol
LogP0.53
Rot. Bonds6

About [(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid

[(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid (PubChem CID 147015730) has the molecular formula C12H18BNO3 and a molecular weight of 235.09 g/mol. Its IUPAC name is [(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid
PubChem CID147015730
Molecular FormulaC12H18BNO3
Molecular Weight235.09 g/mol
Exact Mass235.14
IUPAC Name[(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid
SMILESCCCC(=O)N[C@@H](Cc1ccccc1)B(O)O
InChIInChI=1S/C12H18BNO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11,16-17H,2,6,9H2,1H3,(H,14,15)/t11-/m0/s1
InChIKeyAUSSHJQGUQTRPJ-NSHDSACASA-N
XLogP0.53
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.09
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(butanoylamino)-2-phenylethyl]boronic acid?
The IUPAC name of [(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid (CID 147015730) is [(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid?
The canonical SMILES for [(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid is CCCC(=O)N[C@@H](Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid?
The InChIKey is AUSSHJQGUQTRPJ-NSHDSACASA-N. The full InChI is InChI=1S/C12H18BNO3/c1-2-6-12(15)14-11(13(16)17)9-10-7-4-3-5-8-10/h3-5,7-8,11,16-17H,2,6,9H2,1H3,(H,14,15)/t11-/m0/s1.
What are the key properties of [(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid?
[(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid has a molecular weight of 235.09 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(butanoylamino)-2-phenylethyl]boronic acid is sourced from PubChem (CID 147015730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).