3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid

C29H36N2O6 — CID 90014722

About 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid

3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 90014722) has the molecular formula C29H36N2O6 and a molecular weight of 508.62 g/mol. Its IUPAC name is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• PubChem CID: 90014722
• Molecular Formula: C29H36N2O6
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.26
• IUPAC Name: 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• SMILES: Cc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C29H36N2O6/c1-19(2)17-30(24(16-29(34)35)22-5-7-26-23(15-22)10-12-36-26)18-21-4-6-25(20(3)14-21)37-13-11-31-27(32)8-9-28(31)33/h4-7,14-15,19,24H,8-13,16-18H2,1-3H3,(H,34,35)
• InChIKey: SJZSPMGEEHPREY-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The IUPAC name of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid (CID 90014722) is 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

What is the SMILES notation for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The canonical SMILES for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid is Cc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc3c(c2)CCO3)ccc1OCCN1C(=O)CCC1=O.

What is the InChIKey of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The InChIKey is SJZSPMGEEHPREY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O6/c1-19(2)17-30(24(16-29(34)35)22-5-7-26-23(15-22)10-12-36-26)18-21-4-6-25(20(3)14-21)37-13-11-31-27(32)8-9-28(31)33/h4-7,14-15,19,24H,8-13,16-18H2,1-3H3,(H,34,35).

What are the key properties of 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 508.62 g/mol, XLogP of 4.13, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,3-dihydro-1-benzofuran-5-yl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 90014722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).