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

C37H34N2O5 — CID 69127573

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid (PubChem CID 69127573) 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-(N-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid
• PubChem CID: 69127573
• Molecular Formula: C37H34N2O5
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.25
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid
• SMILES: COc1cccc(N(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c2ccccc2)c1
• InChI: InChI=1S/C37H34N2O5/c1-43-32-16-10-15-30(26-32)39(29-13-6-3-7-14-29)23-24-44-31-21-19-27(20-22-31)25-35(37(41)42)38-34-18-9-8-17-33(34)36(40)28-11-4-2-5-12-28/h2-22,26,35,38H,23-25H2,1H3,(H,41,42)/t35-/m0/s1
• InChIKey: IJOMASULTWPCCW-DHUJRADRSA-N
• XLogP: 7.25
• TPSA: 88.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	7.25
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-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid (CID 69127573) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid is COc1cccc(N(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)c2ccccc2)c1.

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

The InChIKey is IJOMASULTWPCCW-DHUJRADRSA-N. The full InChI is InChI=1S/C37H34N2O5/c1-43-32-16-10-15-30(26-32)39(29-13-6-3-7-14-29)23-24-44-31-21-19-27(20-22-31)25-35(37(41)42)38-34-18-9-8-17-33(34)36(40)28-11-4-2-5-12-28/h2-22,26,35,38H,23-25H2,1H3,(H,41,42)/t35-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid has a molecular weight of 586.69 g/mol, XLogP of 7.25, 14 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-(3-methoxyphenyl)anilino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).