2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

C25H42N2O3S — CID 134568544

About 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid

2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (PubChem CID 134568544) has the molecular formula C25H42N2O3S and a molecular weight of 450.69 g/mol. Its IUPAC name is 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

Molecular Properties

• Compound Name: 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• PubChem CID: 134568544
• Molecular Formula: C25H42N2O3S
• Molecular Weight: 450.69 g/mol
• Exact Mass: 450.29
• IUPAC Name: 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid
• SMILES: C=CCCC(NC)C(=O)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O
• InChI: InChI=1S/C25H42N2O3S/c1-7-8-15-22(26-6)24(28)27-23(25(29)30)18-31-17-16-21(5)14-10-13-20(4)12-9-11-19(2)3/h7,11,13,16,22-23,26H,1,8-10,12,14-15,17-18H2,2-6H3,(H,27,28)(H,29,30)/b20-13+,21-16+
• InChIKey: JUQZCYDYFDBCPV-QUIOSVDYSA-N
• XLogP: 5.26
• TPSA: 78.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 17
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.69
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
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 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The IUPAC name of 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid (CID 134568544) is 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid.

What is the SMILES notation for 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The canonical SMILES for 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is C=CCCC(NC)C(=O)NC(CSC/C=C(\C)CC/C=C(\C)CCC=C(C)C)C(=O)O.

What is the InChIKey of 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

The InChIKey is JUQZCYDYFDBCPV-QUIOSVDYSA-N. The full InChI is InChI=1S/C25H42N2O3S/c1-7-8-15-22(26-6)24(28)27-23(25(29)30)18-31-17-16-21(5)14-10-13-20(4)12-9-11-19(2)3/h7,11,13,16,22-23,26H,1,8-10,12,14-15,17-18H2,2-6H3,(H,27,28)(H,29,30)/b20-13+,21-16+.

What are the key properties of 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid?

2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid has a molecular weight of 450.69 g/mol, XLogP of 5.26, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(methylamino)hex-5-enoylamino]-3-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]sulfanylpropanoic acid is sourced from PubChem (CID 134568544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).