methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate

C34H32N4O4 — CID 10530907

About methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate (PubChem CID 10530907) has the molecular formula C34H32N4O4 and a molecular weight of 560.65 g/mol. Its IUPAC name is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
• PubChem CID: 10530907
• Molecular Formula: C34H32N4O4
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.24
• IUPAC Name: methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(OCCn2nc(-c3ccccc3)nc2C)cc1)Nc1ccccc1C(=O)c1ccccc1
• InChI: InChI=1S/C34H32N4O4/c1-24-35-33(27-13-7-4-8-14-27)37-38(24)21-22-42-28-19-17-25(18-20-28)23-31(34(40)41-2)36-30-16-10-9-15-29(30)32(39)26-11-5-3-6-12-26/h3-20,31,36H,21-23H2,1-2H3/t31-/m0/s1
• InChIKey: IWGCCPMHMULULR-HKBQPEDESA-N
• XLogP: 5.76
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate?

The IUPAC name of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate (CID 10530907) is methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate.

What is the SMILES notation for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate?

The canonical SMILES for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCn2nc(-c3ccccc3)nc2C)cc1)Nc1ccccc1C(=O)c1ccccc1.

What is the InChIKey of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate?

The InChIKey is IWGCCPMHMULULR-HKBQPEDESA-N. The full InChI is InChI=1S/C34H32N4O4/c1-24-35-33(27-13-7-4-8-14-27)37-38(24)21-22-42-28-19-17-25(18-20-28)23-31(34(40)41-2)36-30-16-10-9-15-29(30)32(39)26-11-5-3-6-12-26/h3-20,31,36H,21-23H2,1-2H3/t31-/m0/s1.

What are the key properties of methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate?

methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate has a molecular weight of 560.65 g/mol, XLogP of 5.76, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(2-benzoylanilino)-3-[4-[2-(5-methyl-3-phenyl-1,2,4-triazol-1-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 10530907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).