2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid

C27H43F3N2O6S — CID 54357676

About 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid

2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (PubChem CID 54357676) has the molecular formula C27H43F3N2O6S and a molecular weight of 580.71 g/mol. Its IUPAC name is 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
• PubChem CID: 54357676
• Molecular Formula: C27H43F3N2O6S
• Molecular Weight: 580.71 g/mol
• Exact Mass: 580.28
• IUPAC Name: 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
• SMILES: CCCCCCCCC=CC=CC=C[C@@H](SCC(NC(=O)C(F)(F)F)C(=O)NCC(=O)O)[C@@H](O)CCCCO
• InChI: InChI=1S/C27H43F3N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23(22(34)16-14-15-18-33)39-20-21(25(37)31-19-24(35)36)32-26(38)27(28,29)30/h9-13,17,21-23,33-34H,2-8,14-16,18-20H2,1H3,(H,31,37)(H,32,38)(H,35,36)/t21?,22-,23+/m0/s1
• InChIKey: UKGLQEGMITULHD-ATTQYFOMSA-N
• XLogP: 4.28
• TPSA: 135.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 22
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.71
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (CID 54357676) is 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid.

What is the SMILES notation for 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid is CCCCCCCCC=CC=CC=C[C@@H](SCC(NC(=O)C(F)(F)F)C(=O)NCC(=O)O)[C@@H](O)CCCCO.

What is the InChIKey of 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?

The InChIKey is UKGLQEGMITULHD-ATTQYFOMSA-N. The full InChI is InChI=1S/C27H43F3N2O6S/c1-2-3-4-5-6-7-8-9-10-11-12-13-17-23(22(34)16-14-15-18-33)39-20-21(25(37)31-19-24(35)36)32-26(38)27(28,29)30/h9-13,17,21-23,33-34H,2-8,14-16,18-20H2,1H3,(H,31,37)(H,32,38)(H,35,36)/t21?,22-,23+/m0/s1.

What are the key properties of 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?

2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid has a molecular weight of 580.71 g/mol, XLogP of 4.28, 22 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(5S,6R)-1,5-dihydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 54357676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).