4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid

C24H29N3O4 — CID 84566498

About 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid

4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid (PubChem CID 84566498) has the molecular formula C24H29N3O4 and a molecular weight of 423.51 g/mol. Its IUPAC name is 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid
• PubChem CID: 84566498
• Molecular Formula: C24H29N3O4
• Molecular Weight: 423.51 g/mol
• Exact Mass: 423.22
• IUPAC Name: 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid
• SMILES: Cc1cccc(C)c1NC(=O)CN(CCC(=O)NCc1ccc(C(=O)O)cc1)C1CC1
• InChI: InChI=1S/C24H29N3O4/c1-16-4-3-5-17(2)23(16)26-22(29)15-27(20-10-11-20)13-12-21(28)25-14-18-6-8-19(9-7-18)24(30)31/h3-9,20H,10-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31)
• InChIKey: CBSLXJPOPIHLOC-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.51
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid?

The IUPAC name of 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid (CID 84566498) is 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid.

What is the SMILES notation for 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid?

The canonical SMILES for 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid is Cc1cccc(C)c1NC(=O)CN(CCC(=O)NCc1ccc(C(=O)O)cc1)C1CC1.

What is the InChIKey of 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid?

The InChIKey is CBSLXJPOPIHLOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O4/c1-16-4-3-5-17(2)23(16)26-22(29)15-27(20-10-11-20)13-12-21(28)25-14-18-6-8-19(9-7-18)24(30)31/h3-9,20H,10-15H2,1-2H3,(H,25,28)(H,26,29)(H,30,31).

What are the key properties of 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid?

4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid has a molecular weight of 423.51 g/mol, XLogP of 3.11, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]methyl]benzoic acid is sourced from PubChem (CID 84566498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).