[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

C28H47NO5 — CID 87561466

About [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (PubChem CID 87561466) has the molecular formula C28H47NO5 and a molecular weight of 477.69 g/mol. Its IUPAC name is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.

Molecular Properties

• Compound Name: [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
• PubChem CID: 87561466
• Molecular Formula: C28H47NO5
• Molecular Weight: 477.69 g/mol
• Exact Mass: 477.35
• IUPAC Name: [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)OCC(N)(CO)CO
• InChI: InChI=1S/C28H47NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33-26(4-2)27(32)34-25-28(29,23-30)24-31/h5-6,8-9,11-12,14-15,17-18,26,30-31H,3-4,7,10,13,16,19-25,29H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-
• InChIKey: QUQDUBNTNPFGDC-AAQCHOMXSA-N
• XLogP: 4.93
• TPSA: 102.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 21
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.69
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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 [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

The IUPAC name of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate (CID 87561466) is [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate.

What is the SMILES notation for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

The canonical SMILES for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCCOC(CC)C(=O)OCC(N)(CO)CO.

What is the InChIKey of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

The InChIKey is QUQDUBNTNPFGDC-AAQCHOMXSA-N. The full InChI is InChI=1S/C28H47NO5/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-33-26(4-2)27(32)34-25-28(29,23-30)24-31/h5-6,8-9,11-12,14-15,17-18,26,30-31H,3-4,7,10,13,16,19-25,29H2,1-2H3/b6-5-,9-8-,12-11-,15-14-,18-17-.

What are the key properties of [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate?

[2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate has a molecular weight of 477.69 g/mol, XLogP of 4.93, 21 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-amino-3-hydroxy-2-(hydroxymethyl)propyl] 2-[(5Z,8Z,11Z,14Z,17Z)-icosa-5,8,11,14,17-pentaenoxy]butanoate is sourced from PubChem (CID 87561466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).