5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid

C23H22N2O6 — CID 108784921

About 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid

5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid (PubChem CID 108784921) has the molecular formula C23H22N2O6 and a molecular weight of 422.44 g/mol. Its IUPAC name is 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid
• PubChem CID: 108784921
• Molecular Formula: C23H22N2O6
• Molecular Weight: 422.44 g/mol
• Exact Mass: 422.15
• IUPAC Name: 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid
• SMILES: CC(C)c1ccc(-c2cnc(CCC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1
• InChI: InChI=1S/C23H22N2O6/c1-13(2)14-3-5-15(6-4-14)19-12-24-21(31-19)8-7-20(26)25-18-10-16(22(27)28)9-17(11-18)23(29)30/h3-6,9-13H,7-8H2,1-2H3,(H,25,26)(H,27,28)(H,29,30)
• InChIKey: GCHFTTRPXJFERM-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 129.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.44
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid (CID 108784921) is 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid is CC(C)c1ccc(-c2cnc(CCC(=O)Nc3cc(C(=O)O)cc(C(=O)O)c3)o2)cc1.

What is the InChIKey of 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid?

The InChIKey is GCHFTTRPXJFERM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O6/c1-13(2)14-3-5-15(6-4-14)19-12-24-21(31-19)8-7-20(26)25-18-10-16(22(27)28)9-17(11-18)23(29)30/h3-6,9-13H,7-8H2,1-2H3,(H,25,26)(H,27,28)(H,29,30).

What are the key properties of 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid?

5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid has a molecular weight of 422.44 g/mol, XLogP of 4.43, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[5-(4-propan-2-ylphenyl)-1,3-oxazol-2-yl]propanoylamino]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 108784921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).