(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid

C37H34N2O5 — CID 69126109

About (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid (PubChem CID 69126109) has the molecular formula C37H34N2O5 and a molecular weight of 586.69 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid
• PubChem CID: 69126109
• Molecular Formula: C37H34N2O5
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.25
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid
• SMILES: O=C(CCc1cccc2ccccc12)NCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C37H34N2O5/c40-35(22-19-28-13-8-12-27-9-4-5-14-31(27)28)38-23-24-44-30-20-17-26(18-21-30)25-34(37(42)43)39-33-16-7-6-15-32(33)36(41)29-10-2-1-3-11-29/h1-18,20-21,34,39H,19,22-25H2,(H,38,40)(H,42,43)/t34-/m0/s1
• InChIKey: GMLFZUYQIMONOG-UMSFTDKQSA-N
• XLogP: 6.31
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid (CID 69126109) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid is O=C(CCc1cccc2ccccc12)NCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid?

The InChIKey is GMLFZUYQIMONOG-UMSFTDKQSA-N. The full InChI is InChI=1S/C37H34N2O5/c40-35(22-19-28-13-8-12-27-9-4-5-14-31(27)28)38-23-24-44-30-20-17-26(18-21-30)25-34(37(42)43)39-33-16-7-6-15-32(33)36(41)29-10-2-1-3-11-29/h1-18,20-21,34,39H,19,22-25H2,(H,38,40)(H,42,43)/t34-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-(3-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid has a molecular weight of 586.69 g/mol, XLogP of 6.31, 14 rotatable bonds, 3 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-naphthalen-1-ylpropanoylamino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69126109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).