2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid

C25H48N2O2S — CID 76691913

About 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid

2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid (PubChem CID 76691913) has the molecular formula C25H48N2O2S and a molecular weight of 440.74 g/mol. Its IUPAC name is 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid.

Molecular Properties

• Compound Name: 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid
• PubChem CID: 76691913
• Molecular Formula: C25H48N2O2S
• Molecular Weight: 440.74 g/mol
• Exact Mass: 440.34
• IUPAC Name: 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid
• SMILES: CC(=CCSCC(/N=C(\C)N)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C
• InChI: InChI=1S/C25H48N2O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)27-23(6)26/h16,19-21,24H,7-15,17-18H2,1-6H3,(H2,26,27)(H,28,29)
• InChIKey: RTHDHAAJQULOIO-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 75.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 18
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.74
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid?

The IUPAC name of 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid (CID 76691913) is 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid.

What is the SMILES notation for 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid?

The canonical SMILES for 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid is CC(=CCSCC(/N=C(\C)N)C(=O)O)CCCC(C)CCCC(C)CCCC(C)C.

What is the InChIKey of 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid?

The InChIKey is RTHDHAAJQULOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H48N2O2S/c1-19(2)10-7-11-20(3)12-8-13-21(4)14-9-15-22(5)16-17-30-18-24(25(28)29)27-23(6)26/h16,19-21,24H,7-15,17-18H2,1-6H3,(H2,26,27)(H,28,29).

What are the key properties of 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid?

2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid has a molecular weight of 440.74 g/mol, XLogP of 6.94, 18 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-aminoethylideneamino)-3-(3,7,11,15-tetramethylhexadec-2-enylsulfanyl)propanoic acid is sourced from PubChem (CID 76691913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).