3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid

C29H47F3N2O2S — CID 58167557

About 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid

3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid (PubChem CID 58167557) has the molecular formula C29H47F3N2O2S and a molecular weight of 544.77 g/mol. Its IUPAC name is 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
• PubChem CID: 58167557
• Molecular Formula: C29H47F3N2O2S
• Molecular Weight: 544.77 g/mol
• Exact Mass: 544.33
• IUPAC Name: 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid
• SMILES: C/C(=C\CSCC(Nc1ccc(C(F)(F)F)cn1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C29H47F3N2O2S/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)17-18-37-20-26(28(35)36)34-27-16-15-25(19-33-27)29(30,31)32/h15-17,19,21-23,26H,6-14,18,20H2,1-5H3,(H,33,34)(H,35,36)/b24-17+
• InChIKey: REUFDRMNIJFNJL-JJIBRWJFSA-N
• XLogP: 9.08
• TPSA: 62.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 19
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.77
LogP ≤ 5	9.08
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 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?

The IUPAC name of 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid (CID 58167557) is 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid.

What is the SMILES notation for 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?

The canonical SMILES for 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid is C/C(=C\CSCC(Nc1ccc(C(F)(F)F)cn1)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?

The InChIKey is REUFDRMNIJFNJL-JJIBRWJFSA-N. The full InChI is InChI=1S/C29H47F3N2O2S/c1-21(2)9-6-10-22(3)11-7-12-23(4)13-8-14-24(5)17-18-37-20-26(28(35)36)34-27-16-15-25(19-33-27)29(30,31)32/h15-17,19,21-23,26H,6-14,18,20H2,1-5H3,(H,33,34)(H,35,36)/b24-17+.

What are the key properties of 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid?

3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid has a molecular weight of 544.77 g/mol, XLogP of 9.08, 19 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(E)-3,7,11,15-tetramethylhexadec-2-enyl]sulfanyl-2-[[5-(trifluoromethyl)-2-pyridinyl]amino]propanoic acid is sourced from PubChem (CID 58167557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).