(2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C32H56NO10P — CID 134738875

About (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134738875) has the molecular formula C32H56NO10P and a molecular weight of 645.77 g/mol. Its IUPAC name is (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134738875
• Molecular Formula: C32H56NO10P
• Molecular Weight: 645.77 g/mol
• Exact Mass: 645.36
• IUPAC Name: (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCC/C=C/CCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC/C=C/C/C=C/CCCCCCCC
• InChI: InChI=1S/C32H56NO10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-31(35)43-28(26-41-44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-10-8-6-4-2/h14-15,17-20,28-29H,3-13,16,21-27,33H2,1-2H3,(H,36,37)(H,38,39)/b15-14+,19-17+,20-18+/t28?,29-/m0/s1
• InChIKey: IPAUNFJGNGNGAL-TYEWXPTBSA-N
• XLogP: 6.94
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 29
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.77
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134738875) is (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCC/C=C/CCC(=O)OCC(COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CC/C=C/C/C=C/CCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is IPAUNFJGNGNGAL-TYEWXPTBSA-N. The full InChI is InChI=1S/C32H56NO10P/c1-3-5-7-9-11-12-13-14-15-16-18-20-22-24-31(35)43-28(26-41-44(38,39)42-27-29(33)32(36)37)25-40-30(34)23-21-19-17-10-8-6-4-2/h14-15,17-20,28-29H,3-13,16,21-27,33H2,1-2H3,(H,36,37)(H,38,39)/b15-14+,19-17+,20-18+/t28?,29-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 645.77 g/mol, XLogP of 6.94, 29 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[3-[(E)-dec-4-enoyl]oxy-2-[(4E,7E)-hexadeca-4,7-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134738875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).