(2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C26H44N2O3S — CID 89072529

About (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

(2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 89072529) has the molecular formula C26H44N2O3S and a molecular weight of 464.72 g/mol. Its IUPAC name is (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 89072529
• Molecular Formula: C26H44N2O3S
• Molecular Weight: 464.72 g/mol
• Exact Mass: 464.31
• IUPAC Name: (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: C=C(NCCC(=C)OCC)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C26H44N2O3S/c1-8-31-23(6)15-17-27-24(7)28-25(26(29)30)19-32-18-16-22(5)14-10-13-21(4)12-9-11-20(2)3/h11,13,16,25,27-28H,6-10,12,14-15,17-19H2,1-5H3,(H,29,30)/b21-13+,22-16+/t25-/m0/s1
• InChIKey: CKXFGKDSGLLSLW-JLAXYXCGSA-N
• XLogP: 6.18
• TPSA: 70.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.72
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 89072529) is (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is C=C(NCCC(=C)OCC)N[C@@H](CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.

What is the InChIKey of (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is CKXFGKDSGLLSLW-JLAXYXCGSA-N. The full InChI is InChI=1S/C26H44N2O3S/c1-8-31-23(6)15-17-27-24(7)28-25(26(29)30)19-32-18-16-22(5)14-10-13-21(4)12-9-11-20(2)3/h11,13,16,25,27-28H,6-10,12,14-15,17-19H2,1-5H3,(H,29,30)/b21-13+,22-16+/t25-/m0/s1.

What are the key properties of (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

(2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 464.72 g/mol, XLogP of 6.18, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[1-(3-ethoxybut-3-enylamino)ethenylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 89072529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).