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

C29H45F3N2O7S — CID 57180261

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

2-[[3-[(5S,6R)-1-acetyloxy-5-hydroxyicosa-1,7,9-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (PubChem CID 57180261) has the molecular formula C29H45F3N2O7S and a molecular weight of 622.75 g/mol. Its IUPAC name is 2-[[3-[(5S,6R)-1-acetyloxy-5-hydroxyicosa-1,7,9-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[(5S,6R)-1-acetyloxy-5-hydroxyicosa-1,7,9-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
• PubChem CID: 57180261
• Molecular Formula: C29H45F3N2O7S
• Molecular Weight: 622.75 g/mol
• Exact Mass: 622.29
• IUPAC Name: 2-[[3-[(5S,6R)-1-acetyloxy-5-hydroxyicosa-1,7,9-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
• SMILES: CCCCCCCCCCC=CC=C[C@@H](SCC(NC(=O)C(F)(F)F)C(=O)NCC(=O)O)[C@@H](O)CCC=COC(C)=O
• InChI: InChI=1S/C29H45F3N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-25(24(36)17-15-16-19-41-22(2)35)42-21-23(27(39)33-20-26(37)38)34-28(40)29(30,31)32/h12-14,16,18-19,23-25,36H,3-11,15,17,20-21H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t23?,24-,25+/m0/s1
• InChIKey: MLCDYIINYNLTHX-NCPLZGKYSA-N
• XLogP: 5.20
• TPSA: 142.03 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.75
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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-acetyloxy-5-hydroxyicosa-1,7,9-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[(5S,6R)-1-acetyloxy-5-hydroxyicosa-1,7,9-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (CID 57180261) is 2-[[3-[(5S,6R)-1-acetyloxy-5-hydroxyicosa-1,7,9-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-acetyloxy-5-hydroxyicosa-1,7,9-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?

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

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

The InChIKey is MLCDYIINYNLTHX-NCPLZGKYSA-N. The full InChI is InChI=1S/C29H45F3N2O7S/c1-3-4-5-6-7-8-9-10-11-12-13-14-18-25(24(36)17-15-16-19-41-22(2)35)42-21-23(27(39)33-20-26(37)38)34-28(40)29(30,31)32/h12-14,16,18-19,23-25,36H,3-11,15,17,20-21H2,1-2H3,(H,33,39)(H,34,40)(H,37,38)/t23?,24-,25+/m0/s1.

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

2-[[3-[(5S,6R)-1-acetyloxy-5-hydroxyicosa-1,7,9-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid has a molecular weight of 622.75 g/mol, XLogP of 5.20, 23 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(5S,6R)-1-acetyloxy-5-hydroxyicosa-1,7,9-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 57180261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).