2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid

C22H19Cl2N3O3 — CID 70312966

About 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid (PubChem CID 70312966) has the molecular formula C22H19Cl2N3O3 and a molecular weight of 444.32 g/mol. Its IUPAC name is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
• PubChem CID: 70312966
• Molecular Formula: C22H19Cl2N3O3
• Molecular Weight: 444.32 g/mol
• Exact Mass: 443.08
• IUPAC Name: 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid
• SMILES: O=C(NC(Cc1ccc(CNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl
• InChI: InChI=1S/C22H19Cl2N3O3/c23-16-4-3-5-17(24)20(16)21(28)27-18(22(29)30)12-14-7-9-15(10-8-14)13-26-19-6-1-2-11-25-19/h1-11,18H,12-13H2,(H,25,26)(H,27,28)(H,29,30)
• InChIKey: NOUGJYINVQTZIV-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	444.32
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid?

The IUPAC name of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid (CID 70312966) is 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid.

What is the SMILES notation for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid?

The canonical SMILES for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid is O=C(NC(Cc1ccc(CNc2ccccn2)cc1)C(=O)O)c1c(Cl)cccc1Cl.

What is the InChIKey of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid?

The InChIKey is NOUGJYINVQTZIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl2N3O3/c23-16-4-3-5-17(24)20(16)21(28)27-18(22(29)30)12-14-7-9-15(10-8-14)13-26-19-6-1-2-11-25-19/h1-11,18H,12-13H2,(H,25,26)(H,27,28)(H,29,30).

What are the key properties of 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid?

2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid has a molecular weight of 444.32 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,6-dichlorobenzoyl)amino]-3-[4-[(pyridin-2-ylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 70312966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).