3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid

C23H17F3N4O6 — CID 53496460

About 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid

3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid (PubChem CID 53496460) has the molecular formula C23H17F3N4O6 and a molecular weight of 502.41 g/mol. Its IUPAC name is 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid
• PubChem CID: 53496460
• Molecular Formula: C23H17F3N4O6
• Molecular Weight: 502.41 g/mol
• Exact Mass: 502.11
• IUPAC Name: 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid
• SMILES: O=C(O)CCNC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1
• InChI: InChI=1S/C23H17F3N4O6/c24-23(25,26)16-17(12-4-2-1-3-5-12)29-35-19(16)22-28-20(30-36-22)14-8-6-13(7-9-14)18(33)21(34)27-11-10-15(31)32/h1-9,18,33H,10-11H2,(H,27,34)(H,31,32)
• InChIKey: MHLZPTDZPGZIGS-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 151.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid?

The IUPAC name of 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid (CID 53496460) is 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid.

What is the SMILES notation for 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid?

The canonical SMILES for 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid is O=C(O)CCNC(=O)C(O)c1ccc(-c2noc(-c3onc(-c4ccccc4)c3C(F)(F)F)n2)cc1.

What is the InChIKey of 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid?

The InChIKey is MHLZPTDZPGZIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F3N4O6/c24-23(25,26)16-17(12-4-2-1-3-5-12)29-35-19(16)22-28-20(30-36-22)14-8-6-13(7-9-14)18(33)21(34)27-11-10-15(31)32/h1-9,18,33H,10-11H2,(H,27,34)(H,31,32).

What are the key properties of 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid?

3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid has a molecular weight of 502.41 g/mol, XLogP of 3.70, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-hydroxy-2-[4-[5-[3-phenyl-4-(trifluoromethyl)-1,2-oxazol-5-yl]-1,2,4-oxadiazol-3-yl]phenyl]acetyl]amino]propanoic acid is sourced from PubChem (CID 53496460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).