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

C34H35FN2O4 — CID 69143949

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid (PubChem CID 69143949) has the molecular formula C34H35FN2O4 and a molecular weight of 554.66 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69143949
• Molecular Formula: C34H35FN2O4
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid
• SMILES: CC(C)CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1F
• InChI: InChI=1S/C34H35FN2O4/c1-24(2)23-37(32-15-9-7-13-29(32)35)20-21-41-27-18-16-25(17-19-27)22-31(34(39)40)36-30-14-8-6-12-28(30)33(38)26-10-4-3-5-11-26/h3-19,24,31,36H,20-23H2,1-2H3,(H,39,40)/t31-/m0/s1
• InChIKey: GEYDOUIBCYXIMW-HKBQPEDESA-N
• XLogP: 6.71
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	6.71
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-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid (CID 69143949) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid is CC(C)CN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)c1ccccc1F.

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

The InChIKey is GEYDOUIBCYXIMW-HKBQPEDESA-N. The full InChI is InChI=1S/C34H35FN2O4/c1-24(2)23-37(32-15-9-7-13-29(32)35)20-21-41-27-18-16-25(17-19-27)22-31(34(39)40)36-30-14-8-6-12-28(30)33(38)26-10-4-3-5-11-26/h3-19,24,31,36H,20-23H2,1-2H3,(H,39,40)/t31-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid has a molecular weight of 554.66 g/mol, XLogP of 6.71, 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-[2-fluoro-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69143949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).