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

C27H43F3N2O5S — CID 10460976

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

2-[[3-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (PubChem CID 10460976) has the molecular formula C27H43F3N2O5S and a molecular weight of 564.71 g/mol. Its IUPAC name is 2-[[3-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[3-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
• PubChem CID: 10460976
• Molecular Formula: C27H43F3N2O5S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.28
• IUPAC Name: 2-[[3-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid
• SMILES: CCCCCCCC/C=C/C=C/C=C/C(SCC(NC(=O)C(F)(F)F)C(=O)NCC(=O)O)[C@H](O)CCCC
• InChI: InChI=1S/C27H43F3N2O5S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(22(33)17-6-4-2)38-20-21(25(36)31-19-24(34)35)32-26(37)27(28,29)30/h12-16,18,21-23,33H,3-11,17,19-20H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/b13-12+,15-14+,18-16+/t21?,22-,23?/m1/s1
• InChIKey: NHZCSLNOCMREFS-TZIAZBNNSA-N
• XLogP: 5.31
• TPSA: 115.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?

The IUPAC name of 2-[[3-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid (CID 10460976) is 2-[[3-[(5R,7E,9E,11E)-5-hydroxyicosa-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-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid?

The canonical SMILES for 2-[[3-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid is CCCCCCCC/C=C/C=C/C=C/C(SCC(NC(=O)C(F)(F)F)C(=O)NCC(=O)O)[C@H](O)CCCC.

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

The InChIKey is NHZCSLNOCMREFS-TZIAZBNNSA-N. The full InChI is InChI=1S/C27H43F3N2O5S/c1-3-5-7-8-9-10-11-12-13-14-15-16-18-23(22(33)17-6-4-2)38-20-21(25(36)31-19-24(34)35)32-26(37)27(28,29)30/h12-16,18,21-23,33H,3-11,17,19-20H2,1-2H3,(H,31,36)(H,32,37)(H,34,35)/b13-12+,15-14+,18-16+/t21?,22-,23?/m1/s1.

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

2-[[3-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid has a molecular weight of 564.71 g/mol, XLogP of 5.31, 21 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(5R,7E,9E,11E)-5-hydroxyicosa-7,9,11-trien-6-yl]sulfanyl-2-[(2,2,2-trifluoroacetyl)amino]propanoyl]amino]acetic acid is sourced from PubChem (CID 10460976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).