3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid

C19H27N3O4 — CID 84565869

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

3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid (PubChem CID 84565869) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid
• PubChem CID: 84565869
• Molecular Formula: C19H27N3O4
• Molecular Weight: 361.44 g/mol
• Exact Mass: 361.20
• IUPAC Name: 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid
• SMILES: Cc1cccc(C)c1NC(=O)CN(CCC(=O)NCCC(=O)O)C1CC1
• InChI: InChI=1S/C19H27N3O4/c1-13-4-3-5-14(2)19(13)21-17(24)12-22(15-6-7-15)11-9-16(23)20-10-8-18(25)26/h3-5,15H,6-12H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)
• InChIKey: BFZSREDHDSEGMG-UHFFFAOYSA-N
• XLogP: 1.69
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.44
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid (CID 84565869) is 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid.

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

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

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

The InChIKey is BFZSREDHDSEGMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-13-4-3-5-14(2)19(13)21-17(24)12-22(15-6-7-15)11-9-16(23)20-10-8-18(25)26/h3-5,15H,6-12H2,1-2H3,(H,20,23)(H,21,24)(H,25,26).

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

3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid has a molecular weight of 361.44 g/mol, XLogP of 1.69, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[cyclopropyl-[2-(2,6-dimethylanilino)-2-oxoethyl]amino]propanoylamino]propanoic acid is sourced from PubChem (CID 84565869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).