[(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid

C13H20BNO3 — CID 44633555

IUPAC[(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccccc1)B(O)O
InChIInChI=1S/C13H20BNO3/c1-10(2)8-12(14(17)18)15-13(16)9-11-6-4-3-5-7-11/h3-7,10,12,17-18H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyAFAPDUQLUWIMPW-LBPRGKRZSA-N
MW249.12 g/mol
LogP0.77
Rot. Bonds6

About [(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid

[(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid (PubChem CID 44633555) has the molecular formula C13H20BNO3 and a molecular weight of 249.12 g/mol. Its IUPAC name is [(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid.

Molecular Properties

Compound Name[(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid
PubChem CID44633555
Molecular FormulaC13H20BNO3
Molecular Weight249.12 g/mol
Exact Mass249.15
IUPAC Name[(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)Cc1ccccc1)B(O)O
InChIInChI=1S/C13H20BNO3/c1-10(2)8-12(14(17)18)15-13(16)9-11-6-4-3-5-7-11/h3-7,10,12,17-18H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1
InChIKeyAFAPDUQLUWIMPW-LBPRGKRZSA-N
XLogP0.77
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.12
LogP ≤ 50.77
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)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid?
The IUPAC name of [(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid (CID 44633555) is [(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid.
What is the SMILES notation for [(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid?
The canonical SMILES for [(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)Cc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid?
The InChIKey is AFAPDUQLUWIMPW-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H20BNO3/c1-10(2)8-12(14(17)18)15-13(16)9-11-6-4-3-5-7-11/h3-7,10,12,17-18H,8-9H2,1-2H3,(H,15,16)/t12-/m0/s1.
What are the key properties of [(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid?
[(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid has a molecular weight of 249.12 g/mol, XLogP of 0.77, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-methyl-1-[(2-phenylacetyl)amino]butyl]boronic acid is sourced from PubChem (CID 44633555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).