3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid

C27H32ClFN2O5 — CID 72548649

About 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid

3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid (PubChem CID 72548649) has the molecular formula C27H32ClFN2O5 and a molecular weight of 519.01 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid
• PubChem CID: 72548649
• Molecular Formula: C27H32ClFN2O5
• Molecular Weight: 519.01 g/mol
• Exact Mass: 518.20
• IUPAC Name: 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid
• SMILES: CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(CC)c1)C(CC(=O)O)c1ccc(Cl)c(F)c1
• InChI: InChI=1S/C27H32ClFN2O5/c1-3-11-30(23(16-27(34)35)20-6-7-21(28)22(29)15-20)17-18-5-8-24(19(4-2)14-18)36-13-12-31-25(32)9-10-26(31)33/h5-8,14-15,23H,3-4,9-13,16-17H2,1-2H3,(H,34,35)
• InChIKey: DXDYHUNGBMINLT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.01
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid?

The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid (CID 72548649) is 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid.

What is the SMILES notation for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid?

The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid is CCCN(Cc1ccc(OCCN2C(=O)CCC2=O)c(CC)c1)C(CC(=O)O)c1ccc(Cl)c(F)c1.

What is the InChIKey of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid?

The InChIKey is DXDYHUNGBMINLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O5/c1-3-11-30(23(16-27(34)35)20-6-7-21(28)22(29)15-20)17-18-5-8-24(19(4-2)14-18)36-13-12-31-25(32)9-10-26(31)33/h5-8,14-15,23H,3-4,9-13,16-17H2,1-2H3,(H,34,35).

What are the key properties of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid?

3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid has a molecular weight of 519.01 g/mol, XLogP of 5.00, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-ethylphenyl]methyl-propylamino]propanoic acid is sourced from PubChem (CID 72548649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).