4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid

C25H37NO5S — CID 156744317

About 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid

4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid (PubChem CID 156744317) has the molecular formula C25H37NO5S and a molecular weight of 463.64 g/mol. Its IUPAC name is 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid
• PubChem CID: 156744317
• Molecular Formula: C25H37NO5S
• Molecular Weight: 463.64 g/mol
• Exact Mass: 463.24
• IUPAC Name: 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid
• SMILES: CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1SNC(=O)CCC(=O)O
• InChI: InChI=1S/C25H37NO5S/c1-5-6-7-11-19-16-21(27)20(13-12-18(4)10-8-9-17(2)3)24(31)25(19)32-26-22(28)14-15-23(29)30/h9,12,16,27,31H,5-8,10-11,13-15H2,1-4H3,(H,26,28)(H,29,30)/b18-12+
• InChIKey: OJVIASYQZIGLRT-LDADJPATSA-N
• XLogP: 6.05
• TPSA: 106.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.64
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid?

The IUPAC name of 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid (CID 156744317) is 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid?

The canonical SMILES for 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid is CCCCCc1cc(O)c(C/C=C(\C)CCC=C(C)C)c(O)c1SNC(=O)CCC(=O)O.

What is the InChIKey of 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid?

The InChIKey is OJVIASYQZIGLRT-LDADJPATSA-N. The full InChI is InChI=1S/C25H37NO5S/c1-5-6-7-11-19-16-21(27)20(13-12-18(4)10-8-9-17(2)3)24(31)25(19)32-26-22(28)14-15-23(29)30/h9,12,16,27,31H,5-8,10-11,13-15H2,1-4H3,(H,26,28)(H,29,30)/b18-12+.

What are the key properties of 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid?

4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid has a molecular weight of 463.64 g/mol, XLogP of 6.05, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2,4-dihydroxy-6-pentylphenyl]sulfanylamino]-4-oxobutanoic acid is sourced from PubChem (CID 156744317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).