(2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid

C32H38N2O5 — CID 69127402

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid (PubChem CID 69127402) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid
• PubChem CID: 69127402
• Molecular Formula: C32H38N2O5
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.28
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid
• SMILES: CCCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)C(=O)C(C)(C)C
• InChI: InChI=1S/C32H38N2O5/c1-5-19-34(31(38)32(2,3)4)20-21-39-25-17-15-23(16-18-25)22-28(30(36)37)33-27-14-10-9-13-26(27)29(35)24-11-7-6-8-12-24/h6-18,28,33H,5,19-22H2,1-4H3,(H,36,37)/t28-/m0/s1
• InChIKey: JHKZQIQSZALURK-NDEPHWFRSA-N
• XLogP: 5.69
• TPSA: 95.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	5.69
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-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid (CID 69127402) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid is CCCN(CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1)C(=O)C(C)(C)C.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid?

The InChIKey is JHKZQIQSZALURK-NDEPHWFRSA-N. The full InChI is InChI=1S/C32H38N2O5/c1-5-19-34(31(38)32(2,3)4)20-21-39-25-17-15-23(16-18-25)22-28(30(36)37)33-27-14-10-9-13-26(27)29(35)24-11-7-6-8-12-24/h6-18,28,33H,5,19-22H2,1-4H3,(H,36,37)/t28-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid has a molecular weight of 530.67 g/mol, XLogP of 5.69, 13 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-[2,2-dimethylpropanoyl(propyl)amino]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 69127402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).