2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid

C27H30N2O5 — CID 22398062

About 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid

2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid (PubChem CID 22398062) has the molecular formula C27H30N2O5 and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid
• PubChem CID: 22398062
• Molecular Formula: C27H30N2O5
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.22
• IUPAC Name: 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid
• SMILES: Cc1ccccc1COc1ccc(CC(=O)N2CCCC2c2coc(CC(C)C(=O)O)n2)cc1
• InChI: InChI=1S/C27H30N2O5/c1-18-6-3-4-7-21(18)16-33-22-11-9-20(10-12-22)15-26(30)29-13-5-8-24(29)23-17-34-25(28-23)14-19(2)27(31)32/h3-4,6-7,9-12,17,19,24H,5,8,13-16H2,1-2H3,(H,31,32)
• InChIKey: NEXUKVHWRRJLQC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 92.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid?

The IUPAC name of 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid (CID 22398062) is 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid.

What is the SMILES notation for 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid?

The canonical SMILES for 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid is Cc1ccccc1COc1ccc(CC(=O)N2CCCC2c2coc(CC(C)C(=O)O)n2)cc1.

What is the InChIKey of 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid?

The InChIKey is NEXUKVHWRRJLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5/c1-18-6-3-4-7-21(18)16-33-22-11-9-20(10-12-22)15-26(30)29-13-5-8-24(29)23-17-34-25(28-23)14-19(2)27(31)32/h3-4,6-7,9-12,17,19,24H,5,8,13-16H2,1-2H3,(H,31,32).

What are the key properties of 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid?

2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 462.55 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-3-[4-[1-[2-[4-[(2-methylphenyl)methoxy]phenyl]acetyl]pyrrolidin-2-yl]-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 22398062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).