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

C23H25NO4S — CID 22169941

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

2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid (PubChem CID 22169941) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is 2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid
• PubChem CID: 22169941
• Molecular Formula: C23H25NO4S
• Molecular Weight: 411.52 g/mol
• Exact Mass: 411.15
• IUPAC Name: 2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1cccc(CSC(C)(C)C(=O)O)c1
• InChI: InChI=1S/C23H25NO4S/c1-16-20(24-21(28-16)18-9-5-4-6-10-18)12-13-27-19-11-7-8-17(14-19)15-29-23(2,3)22(25)26/h4-11,14H,12-13,15H2,1-3H3,(H,25,26)
• InChIKey: RQJCSFJQSHUTQI-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.52
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid?

The IUPAC name of 2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid (CID 22169941) is 2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid.

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

The canonical SMILES for 2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1cccc(CSC(C)(C)C(=O)O)c1.

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

The InChIKey is RQJCSFJQSHUTQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-16-20(24-21(28-16)18-9-5-4-6-10-18)12-13-27-19-11-7-8-17(14-19)15-29-23(2,3)22(25)26/h4-11,14H,12-13,15H2,1-3H3,(H,25,26).

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

2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid has a molecular weight of 411.52 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methylsulfanyl]propanoic acid is sourced from PubChem (CID 22169941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).