(2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid

C31H36N2O5 — CID 69126794

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 69126794) has the molecular formula C31H36N2O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69126794
• Molecular Formula: C31H36N2O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.26
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CC(C)C(=O)CCCNCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C31H36N2O5/c1-22(2)29(34)13-8-18-32-19-20-38-25-16-14-23(15-17-25)21-28(31(36)37)33-27-12-7-6-11-26(27)30(35)24-9-4-3-5-10-24/h3-7,9-12,14-17,22,28,32-33H,8,13,18-21H2,1-2H3,(H,36,37)/t28-/m0/s1
• InChIKey: IZHXLSQFIPYDDM-NDEPHWFRSA-N
• XLogP: 5.00
• TPSA: 104.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid (CID 69126794) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid is CC(C)C(=O)CCCNCCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is IZHXLSQFIPYDDM-NDEPHWFRSA-N. The full InChI is InChI=1S/C31H36N2O5/c1-22(2)29(34)13-8-18-32-19-20-38-25-16-14-23(15-17-25)21-28(31(36)37)33-27-12-7-6-11-26(27)30(35)24-9-4-3-5-10-24/h3-7,9-12,14-17,22,28,32-33H,8,13,18-21H2,1-2H3,(H,36,37)/t28-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 516.64 g/mol, XLogP of 5.00, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[(5-methyl-4-oxohexyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69126794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).