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

C30H30N2O6 — CID 58979455

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid (PubChem CID 58979455) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid
• PubChem CID: 58979455
• Molecular Formula: C30H30N2O6
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.21
• IUPAC Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)cc1CNC(=O)COc1ccccc1
• InChI: InChI=1S/C30H30N2O6/c1-21-26(32-30(38-21)23-8-4-2-5-9-23)16-17-36-27-14-12-22(13-15-29(34)35)18-24(27)19-31-28(33)20-37-25-10-6-3-7-11-25/h2-12,14,18H,13,15-17,19-20H2,1H3,(H,31,33)(H,34,35)
• InChIKey: QNNBWJRPOJBXEQ-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.98
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]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid?

The IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid (CID 58979455) is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)cc1CNC(=O)COc1ccccc1.

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

The InChIKey is QNNBWJRPOJBXEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-21-26(32-30(38-21)23-8-4-2-5-9-23)16-17-36-27-14-12-22(13-15-29(34)35)18-24(27)19-31-28(33)20-37-25-10-6-3-7-11-25/h2-12,14,18H,13,15-17,19-20H2,1H3,(H,31,33)(H,34,35).

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 514.58 g/mol, XLogP of 4.98, 13 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]-3-[[(2-phenoxyacetyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 58979455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).