3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

C31H47NO6 — CID 90184378

About 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 90184378) has the molecular formula C31H47NO6 and a molecular weight of 529.72 g/mol. Its IUPAC name is 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
• PubChem CID: 90184378
• Molecular Formula: C31H47NO6
• Molecular Weight: 529.72 g/mol
• Exact Mass: 529.34
• IUPAC Name: 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O
• InChI: InChI=1S/C31H47NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(35)38-26-31(2,3)29(36)30(37)32-25-24-27(33)34/h5-6,8-9,11-12,14-15,17-18,20-21,29,36H,4,7,10,13,16,19,22-26H2,1-3H3,(H,32,37)(H,33,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t29-/m0/s1
• InChIKey: CETKYINPYJFIAZ-HTGXZGLSSA-N
• XLogP: 5.99
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.72
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid (CID 90184378) is 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?

The InChIKey is CETKYINPYJFIAZ-HTGXZGLSSA-N. The full InChI is InChI=1S/C31H47NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-28(35)38-26-31(2,3)29(36)30(37)32-25-24-27(33)34/h5-6,8-9,11-12,14-15,17-18,20-21,29,36H,4,7,10,13,16,19,22-26H2,1-3H3,(H,32,37)(H,33,34)/b6-5-,9-8-,12-11-,15-14-,18-17-,21-20-/t29-/m0/s1.

What are the key properties of 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid?

3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 529.72 g/mol, XLogP of 5.99, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-4-[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 90184378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).