3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid

C29H26ClN3O3 — CID 71059948

About 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid

3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 71059948) has the molecular formula C29H26ClN3O3 and a molecular weight of 500.00 g/mol. Its IUPAC name is 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid
• PubChem CID: 71059948
• Molecular Formula: C29H26ClN3O3
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.17
• IUPAC Name: 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid
• SMILES: Cc1cccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)c1-c1ccc(C(=O)NCCC(=O)O)nc1
• InChI: InChI=1S/C29H26ClN3O3/c1-19-3-2-4-22(17-32-25-12-7-21(8-13-25)20-5-10-24(30)11-6-20)28(19)23-9-14-26(33-18-23)29(36)31-16-15-27(34)35/h2-14,18,32H,15-17H2,1H3,(H,31,36)(H,34,35)
• InChIKey: CNPLSXLHERBZET-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 91.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid (CID 71059948) is 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid is Cc1cccc(CNc2ccc(-c3ccc(Cl)cc3)cc2)c1-c1ccc(C(=O)NCCC(=O)O)nc1.

What is the InChIKey of 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid?

The InChIKey is CNPLSXLHERBZET-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O3/c1-19-3-2-4-22(17-32-25-12-7-21(8-13-25)20-5-10-24(30)11-6-20)28(19)23-9-14-26(33-18-23)29(36)31-16-15-27(34)35/h2-14,18,32H,15-17H2,1H3,(H,31,36)(H,34,35).

What are the key properties of 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid?

3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 500.00 g/mol, XLogP of 6.19, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[2-[[4-(4-chlorophenyl)anilino]methyl]-6-methylphenyl]pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 71059948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).