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

C35H38N2O4 — CID 69126686

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid (PubChem CID 69126686) has the molecular formula C35H38N2O4 and a molecular weight of 550.70 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69126686
• Molecular Formula: C35H38N2O4
• Molecular Weight: 550.70 g/mol
• Exact Mass: 550.28
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid
• SMILES: Cc1cccc(N(CCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CC(C)C)c1
• InChI: InChI=1S/C35H38N2O4/c1-25(2)24-37(29-13-9-10-26(3)22-29)20-21-41-30-18-16-27(17-19-30)23-33(35(39)40)36-32-15-8-7-14-31(32)34(38)28-11-5-4-6-12-28/h4-19,22,25,33,36H,20-21,23-24H2,1-3H3,(H,39,40)/t33-/m0/s1
• InChIKey: VEJASUVAFPGXPY-XIFFEERXSA-N
• XLogP: 6.88
• 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	550.70
LogP ≤ 5	6.88
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-methylpropyl)anilino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid (CID 69126686) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid.

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

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

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

The InChIKey is VEJASUVAFPGXPY-XIFFEERXSA-N. The full InChI is InChI=1S/C35H38N2O4/c1-25(2)24-37(29-13-9-10-26(3)22-29)20-21-41-30-18-16-27(17-19-30)23-33(35(39)40)36-32-15-8-7-14-31(32)34(38)28-11-5-4-6-12-28/h4-19,22,25,33,36H,20-21,23-24H2,1-3H3,(H,39,40)/t33-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[2-[3-methyl-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid has a molecular weight of 550.70 g/mol, XLogP of 6.88, 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-[3-methyl-N-(2-methylpropyl)anilino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69126686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).