(2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

C34H32N2O5 — CID 140501655

About (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid

(2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (PubChem CID 140501655) has the molecular formula C34H32N2O5 and a molecular weight of 548.64 g/mol. Its IUPAC name is (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• PubChem CID: 140501655
• Molecular Formula: C34H32N2O5
• Molecular Weight: 548.64 g/mol
• Exact Mass: 548.23
• IUPAC Name: (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid
• SMILES: C[C@@H]1OC(c2ccccc2)=N[C@H]1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1
• InChI: InChI=1S/C34H32N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,23,29,31,35H,20-22H2,1H3,(H,38,39)/t23-,29-,31-/m0/s1
• InChIKey: NOGXKTIGJGPJCF-MIOYRSISSA-N
• XLogP: 6.03
• TPSA: 97.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The IUPAC name of (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid (CID 140501655) is (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid.

What is the SMILES notation for (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The canonical SMILES for (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is C[C@@H]1OC(c2ccccc2)=N[C@H]1CCOc1ccc(C[C@H](Nc2ccccc2C(=O)c2ccccc2)C(=O)O)cc1.

What is the InChIKey of (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

The InChIKey is NOGXKTIGJGPJCF-MIOYRSISSA-N. The full InChI is InChI=1S/C34H32N2O5/c1-23-29(36-33(41-23)26-12-6-3-7-13-26)20-21-40-27-18-16-24(17-19-27)22-31(34(38)39)35-30-15-9-8-14-28(30)32(37)25-10-4-2-5-11-25/h2-19,23,29,31,35H,20-22H2,1H3,(H,38,39)/t23-,29-,31-/m0/s1.

What are the key properties of (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid?

(2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid has a molecular weight of 548.64 g/mol, XLogP of 6.03, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(2-benzoylanilino)-3-[4-[2-[(4S,5S)-5-methyl-2-phenyl-4,5-dihydro-1,3-oxazol-4-yl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 140501655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).