4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid

C22H23N3O9S — CID 22398800

About 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid

4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid (PubChem CID 22398800) has the molecular formula C22H23N3O9S and a molecular weight of 505.51 g/mol. Its IUPAC name is 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid.

Molecular Properties

• Compound Name: 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
• PubChem CID: 22398800
• Molecular Formula: C22H23N3O9S
• Molecular Weight: 505.51 g/mol
• Exact Mass: 505.12
• IUPAC Name: 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid
• SMILES: CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCC(=O)O)o3)ccc2c1
• InChI: InChI=1S/C21H19N3O6.CH4O3S/c22-20(23)14-2-1-13-10-15(4-3-12(13)9-14)30-21(28)17-6-5-16(29-17)11-24-18(25)7-8-19(26)27;1-5(2,3)4/h1-6,9-10H,7-8,11H2,(H3,22,23)(H,24,25)(H,26,27);1H3,(H,2,3,4)
• InChIKey: NIBIHSWCYXDLSC-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 210.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.51
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid?

The IUPAC name of 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid (CID 22398800) is 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid.

What is the SMILES notation for 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid?

The canonical SMILES for 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid is CS(=O)(=O)O.[H]/N=C(\N)c1ccc2cc(OC(=O)c3ccc(CNC(=O)CCC(=O)O)o3)ccc2c1.

What is the InChIKey of 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid?

The InChIKey is NIBIHSWCYXDLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6.CH4O3S/c22-20(23)14-2-1-13-10-15(4-3-12(13)9-14)30-21(28)17-6-5-16(29-17)11-24-18(25)7-8-19(26)27;1-5(2,3)4/h1-6,9-10H,7-8,11H2,(H3,22,23)(H,24,25)(H,26,27);1H3,(H,2,3,4).

What are the key properties of 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid?

4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid has a molecular weight of 505.51 g/mol, XLogP of 1.92, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(6-carbamimidoylnaphthalen-2-yl)oxycarbonylfuran-2-yl]methylamino]-4-oxobutanoic acid;methanesulfonic acid is sourced from PubChem (CID 22398800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).