(2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C26H37NO4S2 — CID 54582548

About (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 54582548) has the molecular formula C26H37NO4S2 and a molecular weight of 491.72 g/mol. Its IUPAC name is (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 54582548
• Molecular Formula: C26H37NO4S2
• Molecular Weight: 491.72 g/mol
• Exact Mass: 491.22
• IUPAC Name: (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: C=Cc1ccc(S(=O)(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)cc1
• InChI: InChI=1S/C26H37NO4S2/c1-6-23-13-15-24(16-14-23)33(30,31)27-25(26(28)29)19-32-18-17-22(5)12-8-11-21(4)10-7-9-20(2)3/h6,9,11,13-17,25,27H,1,7-8,10,12,18-19H2,2-5H3,(H,28,29)/b21-11+,22-17+/t25-/m0/s1
• InChIKey: YUOCUMWEARXDJA-QKYKRCRLSA-N
• XLogP: 6.21
• TPSA: 83.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.72
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 54582548) is (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is C=Cc1ccc(S(=O)(=O)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O)cc1.

What is the InChIKey of (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is YUOCUMWEARXDJA-QKYKRCRLSA-N. The full InChI is InChI=1S/C26H37NO4S2/c1-6-23-13-15-24(16-14-23)33(30,31)27-25(26(28)29)19-32-18-17-22(5)12-8-11-21(4)10-7-9-20(2)3/h6,9,11,13-17,25,27H,1,7-8,10,12,18-19H2,2-5H3,(H,28,29)/b21-11+,22-17+/t25-/m0/s1.

What are the key properties of (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

(2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 491.72 g/mol, XLogP of 6.21, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-ethenylphenyl)sulfonylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 54582548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).