2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid

C34H41NO5 — CID 141260303

About 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid

2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid (PubChem CID 141260303) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid.

Molecular Properties

• Compound Name: 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid
• PubChem CID: 141260303
• Molecular Formula: C34H41NO5
• Molecular Weight: 543.70 g/mol
• Exact Mass: 543.30
• IUPAC Name: 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid
• SMILES: CCOC(=O)C(C)(C)c1ccc(C(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)O)cc1
• InChI: InChI=1S/C34H41NO5/c1-4-40-32(38)33(2,3)26-17-15-25(16-18-26)30(31(36)37)21-24-35-22-19-29(20-23-35)34(39,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,29-30,39H,4,19-24H2,1-3H3,(H,36,37)
• InChIKey: HMEAGLVBUTWMSY-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.70
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid?

The IUPAC name of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid (CID 141260303) is 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid.

What is the SMILES notation for 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid?

The canonical SMILES for 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid is CCOC(=O)C(C)(C)c1ccc(C(CCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)C(=O)O)cc1.

What is the InChIKey of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid?

The InChIKey is HMEAGLVBUTWMSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO5/c1-4-40-32(38)33(2,3)26-17-15-25(16-18-26)30(31(36)37)21-24-35-22-19-29(20-23-35)34(39,27-11-7-5-8-12-27)28-13-9-6-10-14-28/h5-18,29-30,39H,4,19-24H2,1-3H3,(H,36,37).

What are the key properties of 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid?

2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid has a molecular weight of 543.70 g/mol, XLogP of 5.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1-ethoxy-2-methyl-1-oxopropan-2-yl)phenyl]-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoic acid is sourced from PubChem (CID 141260303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).