3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid

C27H33ClN2O6 — CID 90014508

About 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid

3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid (PubChem CID 90014508) has the molecular formula C27H33ClN2O6 and a molecular weight of 517.02 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid
• PubChem CID: 90014508
• Molecular Formula: C27H33ClN2O6
• Molecular Weight: 517.02 g/mol
• Exact Mass: 516.20
• IUPAC Name: 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid
• SMILES: CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C(c1ccc(Cl)cc1)C(C)C(=O)O
• InChI: InChI=1S/C27H33ClN2O6/c1-4-13-29(26(18(2)27(33)34)20-6-8-21(28)9-7-20)17-19-5-10-22(23(16-19)35-3)36-15-14-30-24(31)11-12-25(30)32/h5-10,16,18,26H,4,11-15,17H2,1-3H3,(H,33,34)
• InChIKey: ZPDFHXCTJWAPIV-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.02
LogP ≤ 5	4.55
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-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid?

The IUPAC name of 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid (CID 90014508) is 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid.

What is the SMILES notation for 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid?

The canonical SMILES for 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid is CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(OC)c1)C(c1ccc(Cl)cc1)C(C)C(=O)O.

What is the InChIKey of 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid?

The InChIKey is ZPDFHXCTJWAPIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN2O6/c1-4-13-29(26(18(2)27(33)34)20-6-8-21(28)9-7-20)17-19-5-10-22(23(16-19)35-3)36-15-14-30-24(31)11-12-25(30)32/h5-10,16,18,26H,4,11-15,17H2,1-3H3,(H,33,34).

What are the key properties of 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid?

3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid has a molecular weight of 517.02 g/mol, XLogP of 4.55, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-propylamino]-2-methylpropanoic acid is sourced from PubChem (CID 90014508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).