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

C28H28N2O7S2 — CID 58979163

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid (PubChem CID 58979163) has the molecular formula C28H28N2O7S2 and a molecular weight of 568.67 g/mol. Its IUPAC name is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid
• PubChem CID: 58979163
• Molecular Formula: C28H28N2O7S2
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.13
• IUPAC Name: 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccc(S(C)(=O)=O)s2)c1
• InChI: InChI=1S/C28H28N2O7S2/c1-18-23(30-28(37-18)20-6-4-3-5-7-20)14-15-36-22-10-8-19(9-12-25(31)32)21(16-22)17-29-27(33)24-11-13-26(38-24)39(2,34)35/h3-8,10-11,13,16H,9,12,14-15,17H2,1-2H3,(H,29,33)(H,31,32)
• InChIKey: NZKLVAZPWNLFEI-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 135.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid (CID 58979163) is 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid.

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

The canonical SMILES for 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(CCC(=O)O)c(CNC(=O)c2ccc(S(C)(=O)=O)s2)c1.

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

The InChIKey is NZKLVAZPWNLFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O7S2/c1-18-23(30-28(37-18)20-6-4-3-5-7-20)14-15-36-22-10-8-19(9-12-25(31)32)21(16-22)17-29-27(33)24-11-13-26(38-24)39(2,34)35/h3-8,10-11,13,16H,9,12,14-15,17H2,1-2H3,(H,29,33)(H,31,32).

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

3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-2-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 4.68, 12 rotatable bonds, 2 hydrogen bond donors, and 8 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-[[(5-methylsulfonylthiophene-2-carbonyl)amino]methyl]phenyl]propanoic acid is sourced from PubChem (CID 58979163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).