3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid

C28H35ClN2O4 — CID 90066267

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

3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid (PubChem CID 90066267) has the molecular formula C28H35ClN2O4 and a molecular weight of 499.05 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• PubChem CID: 90066267
• Molecular Formula: C28H35ClN2O4
• Molecular Weight: 499.05 g/mol
• Exact Mass: 498.23
• IUPAC Name: 3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid
• SMILES: Cc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc(Cl)cc2)ccc1CCCN1C(=O)CCC1=O
• InChI: InChI=1S/C28H35ClN2O4/c1-19(2)17-30(25(16-28(34)35)23-8-10-24(29)11-9-23)18-21-6-7-22(20(3)15-21)5-4-14-31-26(32)12-13-27(31)33/h6-11,15,19,25H,4-5,12-14,16-18H2,1-3H3,(H,34,35)
• InChIKey: FHIVEXDJHLJIMS-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 77.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.05
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid?

The IUPAC name of 3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid (CID 90066267) is 3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid.

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

The canonical SMILES for 3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid is Cc1cc(CN(CC(C)C)C(CC(=O)O)c2ccc(Cl)cc2)ccc1CCCN1C(=O)CCC1=O.

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

The InChIKey is FHIVEXDJHLJIMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN2O4/c1-19(2)17-30(25(16-28(34)35)23-8-10-24(29)11-9-23)18-21-6-7-22(20(3)15-21)5-4-14-31-26(32)12-13-27(31)33/h6-11,15,19,25H,4-5,12-14,16-18H2,1-3H3,(H,34,35).

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

3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid has a molecular weight of 499.05 g/mol, XLogP of 5.40, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-chlorophenyl)-3-[[4-[3-(2,5-dioxopyrrolidin-1-yl)propyl]-3-methylphenyl]methyl-(2-methylpropyl)amino]propanoic acid is sourced from PubChem (CID 90066267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).