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

C31H32N2O5 — CID 69232724

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid (PubChem CID 69232724) has the molecular formula C31H32N2O5 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid
• PubChem CID: 69232724
• Molecular Formula: C31H32N2O5
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.23
• IUPAC Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(C)NC(=O)Cc2ccccc2)c1
• InChI: InChI=1S/C31H32N2O5/c1-21(32-29(34)19-23-9-5-3-6-10-23)27-20-26(15-13-24(27)14-16-30(35)36)37-18-17-28-22(2)38-31(33-28)25-11-7-4-8-12-25/h3-13,15,20-21H,14,16-19H2,1-2H3,(H,32,34)(H,35,36)
• InChIKey: ACLDOHPQYWFLCC-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid (CID 69232724) is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(C(C)NC(=O)Cc2ccccc2)c1.

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

The InChIKey is ACLDOHPQYWFLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O5/c1-21(32-29(34)19-23-9-5-3-6-10-23)27-20-26(15-13-24(27)14-16-30(35)36)37-18-17-28-22(2)38-31(33-28)25-11-7-4-8-12-25/h3-13,15,20-21H,14,16-19H2,1-2H3,(H,32,34)(H,35,36).

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid has a molecular weight of 512.61 g/mol, XLogP of 5.71, 12 rotatable bonds, 2 hydrogen bond donors, and 5 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-[1-[(2-phenylacetyl)amino]ethyl]phenyl]propanoic acid is sourced from PubChem (CID 69232724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).