3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid

C29H43NO6 — CID 121246123

About 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid

3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 121246123) has the molecular formula C29H43NO6 and a molecular weight of 501.66 g/mol. Its IUPAC name is 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
• PubChem CID: 121246123
• Molecular Formula: C29H43NO6
• Molecular Weight: 501.66 g/mol
• Exact Mass: 501.31
• IUPAC Name: 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid
• SMILES: CC/C=C\C/C=C\CC#CC/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O
• InChI: InChI=1S/C29H43NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)36-24-29(2,3)27(34)28(35)30-23-22-25(31)32/h5-6,8-9,14-15,17-18,27,34H,4,7,10,13,16,19-24H2,1-3H3,(H,30,35)(H,31,32)/b6-5-,9-8-,15-14-,18-17-/t27-/m0/s1
• InChIKey: MPUPZQPSNZGFFG-XEUUAWRKSA-N
• XLogP: 4.88
• TPSA: 112.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.66
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?

The IUPAC name of 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid (CID 121246123) is 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid.

What is the SMILES notation for 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?

The canonical SMILES for 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid is CC/C=C\C/C=C\CC#CC/C=C\C/C=C\CCCC(=O)OCC(C)(C)[C@@H](O)C(=O)NCCC(=O)O.

What is the InChIKey of 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?

The InChIKey is MPUPZQPSNZGFFG-XEUUAWRKSA-N. The full InChI is InChI=1S/C29H43NO6/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-26(33)36-24-29(2,3)27(34)28(35)30-23-22-25(31)32/h5-6,8-9,14-15,17-18,27,34H,4,7,10,13,16,19-24H2,1-3H3,(H,30,35)(H,31,32)/b6-5-,9-8-,15-14-,18-17-/t27-/m0/s1.

What are the key properties of 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid?

3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 501.66 g/mol, XLogP of 4.88, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(2R)-2-hydroxy-4-[(5Z,8Z,14Z,17Z)-icosa-5,8,14,17-tetraen-11-ynoyl]oxy-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 121246123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).