(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid

C37H33FN2O4 — CID 69127483

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid (PubChem CID 69127483) has the molecular formula C37H33FN2O4 and a molecular weight of 588.68 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid
• PubChem CID: 69127483
• Molecular Formula: C37H33FN2O4
• Molecular Weight: 588.68 g/mol
• Exact Mass: 588.24
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid
• SMILES: O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(Cc2ccccc2)c2cccc(F)c2)cc1)C(=O)O
• InChI: InChI=1S/C37H33FN2O4/c38-30-14-9-15-31(25-30)40(26-28-10-3-1-4-11-28)22-23-44-32-20-18-27(19-21-32)24-35(37(42)43)39-34-17-8-7-16-33(34)36(41)29-12-5-2-6-13-29/h1-21,25,35,39H,22-24,26H2,(H,42,43)/t35-/m0/s1
• InChIKey: OHJLWPZGPGPFQH-DHUJRADRSA-N
• XLogP: 7.25
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.68
LogP ≤ 5	7.25
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-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid (CID 69127483) is (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid is O=C(c1ccccc1)c1ccccc1N[C@@H](Cc1ccc(OCCN(Cc2ccccc2)c2cccc(F)c2)cc1)C(=O)O.

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

The InChIKey is OHJLWPZGPGPFQH-DHUJRADRSA-N. The full InChI is InChI=1S/C37H33FN2O4/c38-30-14-9-15-31(25-30)40(26-28-10-3-1-4-11-28)22-23-44-32-20-18-27(19-21-32)24-35(37(42)43)39-34-17-8-7-16-33(34)36(41)29-12-5-2-6-13-29/h1-21,25,35,39H,22-24,26H2,(H,42,43)/t35-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid has a molecular weight of 588.68 g/mol, XLogP of 7.25, 14 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-(N-benzyl-3-fluoroanilino)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).