3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid

C29H42N2O6S — CID 68844258

About 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid

3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid (PubChem CID 68844258) has the molecular formula C29H42N2O6S and a molecular weight of 546.73 g/mol. Its IUPAC name is 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid
• PubChem CID: 68844258
• Molecular Formula: C29H42N2O6S
• Molecular Weight: 546.73 g/mol
• Exact Mass: 546.28
• IUPAC Name: 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid
• SMILES: COCCCCc1cc(CO[C@@H]2CC[C@@H](CC(C)(C)C(=O)O)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1
• InChI: InChI=1S/C29H42N2O6S/c1-21-9-13-27(14-10-21)38(34,35)31-19-26(12-11-25(31)18-29(3,4)28(32)33)37-20-23-16-22(2)30-24(17-23)8-6-7-15-36-5/h9-10,13-14,16-17,25-26H,6-8,11-12,15,18-20H2,1-5H3,(H,32,33)/t25-,26+/m0/s1
• InChIKey: HCCZULMWOXOQES-IZZNHLLZSA-N
• XLogP: 4.91
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.73
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?

The IUPAC name of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid (CID 68844258) is 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid.

What is the SMILES notation for 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?

The canonical SMILES for 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid is COCCCCc1cc(CO[C@@H]2CC[C@@H](CC(C)(C)C(=O)O)N(S(=O)(=O)c3ccc(C)cc3)C2)cc(C)n1.

What is the InChIKey of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?

The InChIKey is HCCZULMWOXOQES-IZZNHLLZSA-N. The full InChI is InChI=1S/C29H42N2O6S/c1-21-9-13-27(14-10-21)38(34,35)31-19-26(12-11-25(31)18-29(3,4)28(32)33)37-20-23-16-22(2)30-24(17-23)8-6-7-15-36-5/h9-10,13-14,16-17,25-26H,6-8,11-12,15,18-20H2,1-5H3,(H,32,33)/t25-,26+/m0/s1.

What are the key properties of 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid?

3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid has a molecular weight of 546.73 g/mol, XLogP of 4.91, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5R)-5-[[2-(4-methoxybutyl)-6-methyl-4-pyridinyl]methoxy]-1-(4-methylphenyl)sulfonylpiperidin-2-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 68844258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).