(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid

C35H36N2O5 — CID 69126265

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid (PubChem CID 69126265) has the molecular formula C35H36N2O5 and a molecular weight of 564.68 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69126265
• Molecular Formula: C35H36N2O5
• Molecular Weight: 564.68 g/mol
• Exact Mass: 564.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid
• SMILES: Cc1cccc(N(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)C(=O)C(C)C)c1
• InChI: InChI=1S/C35H36N2O5/c1-24(2)34(39)37(28-13-9-10-25(3)22-28)20-21-42-29-18-16-26(17-19-29)23-32(35(40)41)36-31-15-8-7-14-30(31)33(38)27-11-5-4-6-12-27/h4-19,22,24,32,36H,20-21,23H2,1-3H3,(H,40,41)/t32-/m0/s1
• InChIKey: NUJRPCULZJERIQ-YTTGMZPUSA-N
• XLogP: 6.40
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid (CID 69126265) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid is Cc1cccc(N(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)C(=O)C(C)C)c1.

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

The InChIKey is NUJRPCULZJERIQ-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H36N2O5/c1-24(2)34(39)37(28-13-9-10-25(3)22-28)20-21-42-29-18-16-26(17-19-29)23-32(35(40)41)36-31-15-8-7-14-30(31)33(38)27-11-5-4-6-12-27/h4-19,22,24,32,36H,20-21,23H2,1-3H3,(H,40,41)/t32-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid has a molecular weight of 564.68 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropanoyl)anilino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69126265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).