2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

C32H39NO5 — CID 67659596

About 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid

2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid (PubChem CID 67659596) has the molecular formula C32H39NO5 and a molecular weight of 517.67 g/mol. Its IUPAC name is 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
• PubChem CID: 67659596
• Molecular Formula: C32H39NO5
• Molecular Weight: 517.67 g/mol
• Exact Mass: 517.28
• IUPAC Name: 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid
• SMILES: CC(C)(C(=O)O)c1cccc(O)c1C(O)CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1
• InChI: InChI=1S/C32H39NO5/c1-31(2,30(36)37)26-15-9-16-27(34)29(26)28(35)17-10-20-33-21-18-25(19-22-33)32(38,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-9,11-16,25,28,34-35,38H,10,17-22H2,1-2H3,(H,36,37)
• InChIKey: BUJRULNETAWFOA-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 101.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.67
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid (CID 67659596) is 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid is CC(C)(C(=O)O)c1cccc(O)c1C(O)CCCN1CCC(C(O)(c2ccccc2)c2ccccc2)CC1.

What is the InChIKey of 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

The InChIKey is BUJRULNETAWFOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39NO5/c1-31(2,30(36)37)26-15-9-16-27(34)29(26)28(35)17-10-20-33-21-18-25(19-22-33)32(38,23-11-5-3-6-12-23)24-13-7-4-8-14-24/h3-9,11-16,25,28,34-35,38H,10,17-22H2,1-2H3,(H,36,37).

What are the key properties of 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid?

2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid has a molecular weight of 517.67 g/mol, XLogP of 5.22, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-hydroxy-2-[1-hydroxy-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butyl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 67659596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).