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

C36H38N2O5 — CID 69127895

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid (PubChem CID 69127895) has the molecular formula C36H38N2O5 and a molecular weight of 578.71 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid
• PubChem CID: 69127895
• Molecular Formula: C36H38N2O5
• Molecular Weight: 578.71 g/mol
• Exact Mass: 578.28
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid
• SMILES: Cc1cccc(N(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)C(=O)C(C)C)c1
• InChI: InChI=1S/C36H38N2O5/c1-25(2)35(40)38(29-14-9-11-26(3)23-29)21-10-22-43-30-19-17-27(18-20-30)24-33(36(41)42)37-32-16-8-7-15-31(32)34(39)28-12-5-4-6-13-28/h4-9,11-20,23,25,33,37H,10,21-22,24H2,1-3H3,(H,41,42)/t33-/m0/s1
• InChIKey: WDUJBRAYBYSAHQ-XIFFEERXSA-N
• XLogP: 6.79
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.71
LogP ≤ 5	6.79
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-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid (CID 69127895) is (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid.

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

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid is Cc1cccc(N(CCCOc2ccc(C[C@H](Nc3ccccc3C(=O)c3ccccc3)C(=O)O)cc2)C(=O)C(C)C)c1.

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

The InChIKey is WDUJBRAYBYSAHQ-XIFFEERXSA-N. The full InChI is InChI=1S/C36H38N2O5/c1-25(2)35(40)38(29-14-9-11-26(3)23-29)21-10-22-43-30-19-17-27(18-20-30)24-33(36(41)42)37-32-16-8-7-15-31(32)34(39)28-12-5-4-6-13-28/h4-9,11-20,23,25,33,37H,10,21-22,24H2,1-3H3,(H,41,42)/t33-/m0/s1.

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

(2S)-2-(2-benzoylanilino)-3-[4-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid has a molecular weight of 578.71 g/mol, XLogP of 6.79, 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-[3-[3-methyl-N-(2-methylpropanoyl)anilino]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).