2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid

C26H33NO5 — CID 10388494

About 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid

2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid (PubChem CID 10388494) has the molecular formula C26H33NO5 and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid.

Molecular Properties

• Compound Name: 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
• PubChem CID: 10388494
• Molecular Formula: C26H33NO5
• Molecular Weight: 439.55 g/mol
• Exact Mass: 439.24
• IUPAC Name: 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid
• SMILES: CC(C)c1ccc(OCC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1
• InChI: InChI=1S/C26H33NO5/c1-18(2)19-10-12-22(13-11-19)31-17-24(28)27-14-6-8-21(16-27)20-7-5-9-23(15-20)32-26(3,4)25(29)30/h5,7,9-13,15,18,21H,6,8,14,16-17H2,1-4H3,(H,29,30)/t21-/m1/s1
• InChIKey: LRNJNCUFTWHRGZ-OAQYLSRUSA-N
• XLogP: 4.84
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid?

The IUPAC name of 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid (CID 10388494) is 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid.

What is the SMILES notation for 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid?

The canonical SMILES for 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid is CC(C)c1ccc(OCC(=O)N2CCC[C@@H](c3cccc(OC(C)(C)C(=O)O)c3)C2)cc1.

What is the InChIKey of 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid?

The InChIKey is LRNJNCUFTWHRGZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C26H33NO5/c1-18(2)19-10-12-22(13-11-19)31-17-24(28)27-14-6-8-21(16-27)20-7-5-9-23(15-20)32-26(3,4)25(29)30/h5,7,9-13,15,18,21H,6,8,14,16-17H2,1-4H3,(H,29,30)/t21-/m1/s1.

What are the key properties of 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid?

2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid has a molecular weight of 439.55 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-[(3S)-1-[2-(4-propan-2-ylphenoxy)acetyl]piperidin-3-yl]phenoxy]propanoic acid is sourced from PubChem (CID 10388494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).