(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid

C35H36N2O6 — CID 69125912

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid (PubChem CID 69125912) has the molecular formula C35H36N2O6 and a molecular weight of 580.68 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid
• PubChem CID: 69125912
• Molecular Formula: C35H36N2O6
• Molecular Weight: 580.68 g/mol
• Exact Mass: 580.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid
• SMILES: CCCC(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(OC)c1
• InChI: InChI=1S/C35H36N2O6/c1-3-10-33(38)37(27-13-9-14-29(24-27)42-2)21-22-43-28-19-17-25(18-20-28)23-32(35(40)41)36-31-16-8-7-15-30(31)34(39)26-11-5-4-6-12-26/h4-9,11-20,24,32,36H,3,10,21-23H2,1-2H3,(H,40,41)/t32-/m0/s1
• InChIKey: XIPAYBWVSXWNIW-YTTGMZPUSA-N
• XLogP: 6.25
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.68
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid (CID 69125912) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid is CCCC(=O)N(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1cccc(OC)c1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid?

The InChIKey is XIPAYBWVSXWNIW-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H36N2O6/c1-3-10-33(38)37(27-13-9-14-29(24-27)42-2)21-22-43-28-19-17-25(18-20-28)23-32(35(40)41)36-31-16-8-7-15-30(31)34(39)26-11-5-4-6-12-26/h4-9,11-20,24,32,36H,3,10,21-23H2,1-2H3,(H,40,41)/t32-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid has a molecular weight of 580.68 g/mol, XLogP of 6.25, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-butanoyl-3-methoxyanilino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69125912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).