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

C17H20BNO3 — CID 140861721

IUPAC[(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)cc1
InChIInChI=1S/C17H20BNO3/c1-13-7-9-15(10-8-13)11-16(18(21)22)19-17(20)12-14-5-3-2-4-6-14/h2-10,16,21-22H,11-12H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyVDMJKJTZNVTNEL-INIZCTEOSA-N
MW297.16 g/mol
LogP1.28
Rot. Bonds6

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

[(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (PubChem CID 140861721) has the molecular formula C17H20BNO3 and a molecular weight of 297.16 g/mol. Its IUPAC name is [(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
PubChem CID140861721
Molecular FormulaC17H20BNO3
Molecular Weight297.16 g/mol
Exact Mass297.15
IUPAC Name[(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid
SMILESCc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)cc1
InChIInChI=1S/C17H20BNO3/c1-13-7-9-15(10-8-13)11-16(18(21)22)19-17(20)12-14-5-3-2-4-6-14/h2-10,16,21-22H,11-12H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyVDMJKJTZNVTNEL-INIZCTEOSA-N
XLogP1.28
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.16
LogP ≤ 51.28
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)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid (CID 140861721) is [(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is Cc1ccc(C[C@H](NC(=O)Cc2ccccc2)B(O)O)cc1.
What is the InChIKey of [(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
The InChIKey is VDMJKJTZNVTNEL-INIZCTEOSA-N. The full InChI is InChI=1S/C17H20BNO3/c1-13-7-9-15(10-8-13)11-16(18(21)22)19-17(20)12-14-5-3-2-4-6-14/h2-10,16,21-22H,11-12H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of [(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid?
[(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid has a molecular weight of 297.16 g/mol, XLogP of 1.28, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-methylphenyl)-1-[(2-phenylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).