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

C36H40N2O4 — CID 69125797

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid (PubChem CID 69125797) has the molecular formula C36H40N2O4 and a molecular weight of 564.73 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid
• PubChem CID: 69125797
• Molecular Formula: C36H40N2O4
• Molecular Weight: 564.73 g/mol
• Exact Mass: 564.30
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid
• SMILES: Cc1cccc(N(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)CC(C)C)c1
• InChI: InChI=1S/C36H40N2O4/c1-26(2)25-38(30-14-9-11-27(3)23-30)21-10-22-42-31-19-17-28(18-20-31)24-34(36(40)41)37-33-16-8-7-15-32(33)35(39)29-12-5-4-6-13-29/h4-9,11-20,23,26,34,37H,10,21-22,24-25H2,1-3H3,(H,40,41)/t34-/m0/s1
• InChIKey: RHXXGJGSMRZWIY-UMSFTDKQSA-N
• XLogP: 7.27
• TPSA: 78.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.73
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	2
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-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid (CID 69125797) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid is Cc1cccc(N(CCCOc2ccc(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-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid?

The InChIKey is RHXXGJGSMRZWIY-UMSFTDKQSA-N. The full InChI is InChI=1S/C36H40N2O4/c1-26(2)25-38(30-14-9-11-27(3)23-30)21-10-22-42-31-19-17-28(18-20-31)24-34(36(40)41)37-33-16-8-7-15-32(33)35(39)29-12-5-4-6-13-29/h4-9,11-20,23,26,34,37H,10,21-22,24-25H2,1-3H3,(H,40,41)/t34-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid has a molecular weight of 564.73 g/mol, XLogP of 7.27, 15 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-[3-[3-methyl-N-(2-methylpropyl)anilino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69125797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).