(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

C38H74NO9P — CID 52926238

About (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 52926238) has the molecular formula C38H74NO9P and a molecular weight of 719.98 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 52926238
• Molecular Formula: C38H74NO9P
• Molecular Weight: 719.98 g/mol
• Exact Mass: 719.51
• IUPAC Name: (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCC
• InChI: InChI=1S/C38H74NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-45-32-35(33-46-49(43,44)47-34-36(39)38(41)42)48-37(40)30-28-26-24-22-12-10-8-6-4-2/h29,31,35-36H,3-28,30,32-34,39H2,1-2H3,(H,41,42)(H,43,44)/b31-29-/t35-,36+/m1/s1
• InChIKey: TWYZQURQGHNJAP-BLNDPPDNSA-N
• XLogP: 10.55
• TPSA: 154.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 38
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	719.98
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 52926238) is (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@H](N)C(=O)O)OC(=O)CCCCCCCCCCC.

What is the InChIKey of (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is TWYZQURQGHNJAP-BLNDPPDNSA-N. The full InChI is InChI=1S/C38H74NO9P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-23-25-27-29-31-45-32-35(33-46-49(43,44)47-34-36(39)38(41)42)48-37(40)30-28-26-24-22-12-10-8-6-4-2/h29,31,35-36H,3-28,30,32-34,39H2,1-2H3,(H,41,42)(H,43,44)/b31-29-/t35-,36+/m1/s1.

What are the key properties of (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 719.98 g/mol, XLogP of 10.55, 38 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-icos-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 52926238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).