[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid

C30H29BN2O5 — CID 163398087

About [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid

[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (PubChem CID 163398087) has the molecular formula C30H29BN2O5 and a molecular weight of 508.38 g/mol. Its IUPAC name is [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.

Molecular Properties

• Compound Name: [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
• PubChem CID: 163398087
• Molecular Formula: C30H29BN2O5
• Molecular Weight: 508.38 g/mol
• Exact Mass: 508.22
• IUPAC Name: [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid
• SMILES: O=C(N[C@@H](Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COc2ccc3ccccc3c2)=NO1
• InChI: InChI=1S/C30H29BN2O5/c34-29(32-28(31(35)36)17-22-9-3-1-4-10-22)30(19-23-11-5-2-6-12-23)20-26(33-38-30)21-37-27-16-15-24-13-7-8-14-25(24)18-27/h1-16,18,28,35-36H,17,19-21H2,(H,32,34)/t28-,30?/m0/s1
• InChIKey: FXIWOGLLXSCYSB-MBCWZBCWSA-N
• XLogP: 3.72
• TPSA: 100.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.38
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?

The IUPAC name of [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid (CID 163398087) is [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid.

What is the SMILES notation for [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?

The canonical SMILES for [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is O=C(N[C@@H](Cc1ccccc1)B(O)O)C1(Cc2ccccc2)CC(COc2ccc3ccccc3c2)=NO1.

What is the InChIKey of [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?

The InChIKey is FXIWOGLLXSCYSB-MBCWZBCWSA-N. The full InChI is InChI=1S/C30H29BN2O5/c34-29(32-28(31(35)36)17-22-9-3-1-4-10-22)30(19-23-11-5-2-6-12-23)20-26(33-38-30)21-37-27-16-15-24-13-7-8-14-25(24)18-27/h1-16,18,28,35-36H,17,19-21H2,(H,32,34)/t28-,30?/m0/s1.

What are the key properties of [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid?

[(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid has a molecular weight of 508.38 g/mol, XLogP of 3.72, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[5-benzyl-3-(naphthalen-2-yloxymethyl)-4H-1,2-oxazole-5-carbonyl]amino]-2-phenylethyl]boronic acid is sourced from PubChem (CID 163398087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).