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

C36H34N2O6 — CID 58979054

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid (PubChem CID 58979054) has the molecular formula C36H34N2O6 and a molecular weight of 590.68 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid
• PubChem CID: 58979054
• Molecular Formula: C36H34N2O6
• Molecular Weight: 590.68 g/mol
• Exact Mass: 590.24
• IUPAC Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Cc2ccccc2Oc2ccccc2)c1
• InChI: InChI=1S/C36H34N2O6/c1-25-32(38-36(43-25)27-10-4-2-5-11-27)20-21-42-31-18-16-26(17-19-35(40)41)29(22-31)24-37-34(39)23-28-12-8-9-15-33(28)44-30-13-6-3-7-14-30/h2-16,18,22H,17,19-21,23-24H2,1H3,(H,37,39)(H,40,41)
• InChIKey: UQMKHIDJOOELDK-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.68
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid (CID 58979054) is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)Cc2ccccc2Oc2ccccc2)c1.

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

The InChIKey is UQMKHIDJOOELDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H34N2O6/c1-25-32(38-36(43-25)27-10-4-2-5-11-27)20-21-42-31-18-16-26(17-19-35(40)41)29(22-31)24-37-34(39)23-28-12-8-9-15-33(28)44-30-13-6-3-7-14-30/h2-16,18,22H,17,19-21,23-24H2,1H3,(H,37,39)(H,40,41).

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid has a molecular weight of 590.68 g/mol, XLogP of 6.94, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[[2-(2-phenoxyphenyl)acetyl]amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 58979054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).