4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid

C22H18N2O9 — CID 4839094

About 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid (PubChem CID 4839094) has the molecular formula C22H18N2O9 and a molecular weight of 454.39 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid
• PubChem CID: 4839094
• Molecular Formula: C22H18N2O9
• Molecular Weight: 454.39 g/mol
• Exact Mass: 454.10
• IUPAC Name: 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CC(NC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O)C(=O)O
• InChI: InChI=1S/C22H18N2O9/c23-19(25)8-14(22(28)29)24-20(26)9-30-12-2-3-13-16(7-12)33-18(21(13)27)6-11-1-4-15-17(5-11)32-10-31-15/h1-7,14H,8-10H2,(H2,23,25)(H,24,26)(H,28,29)
• InChIKey: VVBVAEWBKUGQOY-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 163.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.39
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid (CID 4839094) is 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid is NC(=O)CC(NC(=O)COc1ccc2c(c1)OC(=Cc1ccc3c(c1)OCO3)C2=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid?

The InChIKey is VVBVAEWBKUGQOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O9/c23-19(25)8-14(22(28)29)24-20(26)9-30-12-2-3-13-16(7-12)33-18(21(13)27)6-11-1-4-15-17(5-11)32-10-31-15/h1-7,14H,8-10H2,(H2,23,25)(H,24,26)(H,28,29).

What are the key properties of 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid has a molecular weight of 454.39 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[2-(1,3-benzodioxol-5-ylmethylidene)-3-oxo-1-benzofuran-6-yl]oxy]acetyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 4839094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).