[6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid

C14H16BN3O3 — CID 141461249

IUPAC[6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid
SMILESCC(NC(=O)c1cc(B(O)O)cnc1N)c1ccccc1
InChIInChI=1S/C14H16BN3O3/c1-9(10-5-3-2-4-6-10)18-14(19)12-7-11(15(20)21)8-17-13(12)16/h2-9,20-21H,1H3,(H2,16,17)(H,18,19)
InChIKeyJNRCXGGJYVGSNX-UHFFFAOYSA-N
MW285.11 g/mol
LogP-0.17
Rot. Bonds4

About [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid

[6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid (PubChem CID 141461249) has the molecular formula C14H16BN3O3 and a molecular weight of 285.11 g/mol. Its IUPAC name is [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid.

Molecular Properties

Compound Name[6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid
PubChem CID141461249
Molecular FormulaC14H16BN3O3
Molecular Weight285.11 g/mol
Exact Mass285.13
IUPAC Name[6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid
SMILESCC(NC(=O)c1cc(B(O)O)cnc1N)c1ccccc1
InChIInChI=1S/C14H16BN3O3/c1-9(10-5-3-2-4-6-10)18-14(19)12-7-11(15(20)21)8-17-13(12)16/h2-9,20-21H,1H3,(H2,16,17)(H,18,19)
InChIKeyJNRCXGGJYVGSNX-UHFFFAOYSA-N
XLogP-0.17
TPSA108.47 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 5-0.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

5-amino-2-methyl-N-[(1S)-1-phenylethyl]pyridine-3-carboxamide
CID 93467775
2-amino-N-(1-pyridin-4-ylethyl)pyridine-3-carboxamide
CID 55069299
2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 22396198
2-amino-N-[(1R)-1-(4-fluorophenyl)ethyl]pyridine-3-carboxamide
CID 94338730
2-[2,6-bis(1-phenylethylcarbamoyl)phenyl]-1-N,3-N-bis(1-phenylethyl)benzene-1,3-dicarboxamide
CID 570721
2-hydrazinyl-N-(1-phenylethyl)benzamide
CID 62248479
2-amino-3-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 30117627
5-amino-1-methyl-N-(1-phenylethyl)pyrazole-3-carboxamide
CID 122171416
3-amino-2-methoxy-N-[(1R)-1-phenylethyl]benzamide
CID 107863863
3-amino-2-methoxy-N-[(1S)-1-phenylethyl]benzamide
CID 107863919
5-amino-2-(dimethylamino)-N-[(1S)-1-phenylethyl]benzamide
CID 107863882
2-methyl-N-[(1R)-1-phenylethyl]benzamide
CID 681346

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid?
The IUPAC name of [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid (CID 141461249) is [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid.
What is the SMILES notation for [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid?
The canonical SMILES for [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid is CC(NC(=O)c1cc(B(O)O)cnc1N)c1ccccc1.
What is the InChIKey of [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid?
The InChIKey is JNRCXGGJYVGSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BN3O3/c1-9(10-5-3-2-4-6-10)18-14(19)12-7-11(15(20)21)8-17-13(12)16/h2-9,20-21H,1H3,(H2,16,17)(H,18,19).
What are the key properties of [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid?
[6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid has a molecular weight of 285.11 g/mol, XLogP of -0.17, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-(1-phenylethylcarbamoyl)-3-pyridinyl]boronic acid is sourced from PubChem (CID 141461249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).