3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid

C27H32ClFN2O6 — CID 72550475

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

3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 72550475) has the molecular formula C27H32ClFN2O6 and a molecular weight of 535.01 g/mol. Its IUPAC name is 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• PubChem CID: 72550475
• Molecular Formula: C27H32ClFN2O6
• Molecular Weight: 535.01 g/mol
• Exact Mass: 534.19
• IUPAC Name: 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• SMILES: COc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O
• InChI: InChI=1S/C27H32ClFN2O6/c1-17(2)15-30(22(14-27(34)35)19-5-6-20(28)21(29)13-19)16-18-4-7-23(24(12-18)36-3)37-11-10-31-25(32)8-9-26(31)33/h4-7,12-13,17,22H,8-11,14-16H2,1-3H3,(H,34,35)
• InChIKey: KDRDXBGSLNQNGZ-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.01
LogP ≤ 5	4.69
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-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The IUPAC name of 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid (CID 72550475) is 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

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

The canonical SMILES for 3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid is COc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc(Cl)c(F)c2)ccc1OCCN1C(=O)CCC1=O.

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

The InChIKey is KDRDXBGSLNQNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN2O6/c1-17(2)15-30(22(14-27(34)35)19-5-6-20(28)21(29)13-19)16-18-4-7-23(24(12-18)36-3)37-11-10-31-25(32)8-9-26(31)33/h4-7,12-13,17,22H,8-11,14-16H2,1-3H3,(H,34,35).

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

3-(4-chloro-3-fluorophenyl)-3-[[4-[2-(2,5-dioxopyrrolidin-1-yl)ethoxy]-3-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 535.01 g/mol, XLogP of 4.69, 13 rotatable bonds, 1 hydrogen bond donors, and 6 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-methoxyphenyl]methyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 72550475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).