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

C28H28N2O6S — CID 58978951

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

3-[3-[[(4-methoxythiophene-3-carbonyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 58978951) has the molecular formula C28H28N2O6S and a molecular weight of 520.61 g/mol. Its IUPAC name is 3-[3-[[(4-methoxythiophene-3-carbonyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[(4-methoxythiophene-3-carbonyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 58978951
• Molecular Formula: C28H28N2O6S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: 3-[3-[[(4-methoxythiophene-3-carbonyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: COc1cscc1C(=O)NCc1cc(CCC(=O)O)ccc1OCCc1nc(-c2ccccc2)oc1C
• InChI: InChI=1S/C28H28N2O6S/c1-18-23(30-28(36-18)20-6-4-3-5-7-20)12-13-35-24-10-8-19(9-11-26(31)32)14-21(24)15-29-27(33)22-16-37-17-25(22)34-2/h3-8,10,14,16-17H,9,11-13,15H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: ZTHKOLRBNAYQTH-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 110.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[3-[[(4-methoxythiophene-3-carbonyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 58978951) is 3-[3-[[(4-methoxythiophene-3-carbonyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

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

The canonical SMILES for 3-[3-[[(4-methoxythiophene-3-carbonyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is COc1cscc1C(=O)NCc1cc(CCC(=O)O)ccc1OCCc1nc(-c2ccccc2)oc1C.

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

The InChIKey is ZTHKOLRBNAYQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O6S/c1-18-23(30-28(36-18)20-6-4-3-5-7-20)12-13-35-24-10-8-19(9-11-26(31)32)14-21(24)15-29-27(33)22-16-37-17-25(22)34-2/h3-8,10,14,16-17H,9,11-13,15H2,1-2H3,(H,29,33)(H,31,32).

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

3-[3-[[(4-methoxythiophene-3-carbonyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 520.61 g/mol, XLogP of 5.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[(4-methoxythiophene-3-carbonyl)amino]methyl]-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 58978951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).