(2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid

C32H29NO4 — CID 10505264

About (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid (PubChem CID 10505264) has the molecular formula C32H29NO4 and a molecular weight of 491.59 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid
• PubChem CID: 10505264
• Molecular Formula: C32H29NO4
• Molecular Weight: 491.59 g/mol
• Exact Mass: 491.21
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid
• SMILES: C/C(=C\c1ccccc1)COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C32H29NO4/c1-23(20-24-10-4-2-5-11-24)22-37-27-18-16-25(17-19-27)21-30(32(35)36)33-29-15-9-8-14-28(29)31(34)26-12-6-3-7-13-26/h2-20,30,33H,21-22H2,1H3,(H,35,36)/b23-20+/t30-/m0/s1
• InChIKey: GCTMZTAMFFKOFD-CSFPYTDRSA-N
• XLogP: 6.51
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.59
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid (CID 10505264) is (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid is C/C(=C\c1ccccc1)COc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid?

The InChIKey is GCTMZTAMFFKOFD-CSFPYTDRSA-N. The full InChI is InChI=1S/C32H29NO4/c1-23(20-24-10-4-2-5-11-24)22-37-27-18-16-25(17-19-27)21-30(32(35)36)33-29-15-9-8-14-28(29)31(34)26-12-6-3-7-13-26/h2-20,30,33H,21-22H2,1H3,(H,35,36)/b23-20+/t30-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid has a molecular weight of 491.59 g/mol, XLogP of 6.51, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[(E)-2-methyl-3-phenylprop-2-enoxy]phenyl]propanoic acid is sourced from PubChem (CID 10505264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).