3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid

C16H14N4O6 — CID 102054948

About 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid

3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 102054948) has the molecular formula C16H14N4O6 and a molecular weight of 358.31 g/mol. Its IUPAC name is 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
• PubChem CID: 102054948
• Molecular Formula: C16H14N4O6
• Molecular Weight: 358.31 g/mol
• Exact Mass: 358.09
• IUPAC Name: 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid
• SMILES: O=C(O)CCc1nc(-c2cccc(-c3noc(CCC(=O)O)n3)c2)no1
• InChI: InChI=1S/C16H14N4O6/c21-13(22)6-4-11-17-15(19-25-11)9-2-1-3-10(8-9)16-18-12(26-20-16)5-7-14(23)24/h1-3,8H,4-7H2,(H,21,22)(H,23,24)
• InChIKey: FBPXKCHGVUVAOP-UHFFFAOYSA-N
• XLogP: 1.82
• TPSA: 152.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	358.31
LogP ≤ 5	1.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?

The IUPAC name of 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 102054948) is 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

What is the SMILES notation for 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?

The canonical SMILES for 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is O=C(O)CCc1nc(-c2cccc(-c3noc(CCC(=O)O)n3)c2)no1.

What is the InChIKey of 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?

The InChIKey is FBPXKCHGVUVAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O6/c21-13(22)6-4-11-17-15(19-25-11)9-2-1-3-10(8-9)16-18-12(26-20-16)5-7-14(23)24/h1-3,8H,4-7H2,(H,21,22)(H,23,24).

What are the key properties of 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid?

3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 358.31 g/mol, XLogP of 1.82, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-[5-(2-carboxyethyl)-1,2,4-oxadiazol-3-yl]phenyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 102054948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).