(2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

C42H74NO10P — CID 134779595

About (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid

(2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (PubChem CID 134779595) has the molecular formula C42H74NO10P and a molecular weight of 784.03 g/mol. Its IUPAC name is (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• PubChem CID: 134779595
• Molecular Formula: C42H74NO10P
• Molecular Weight: 784.03 g/mol
• Exact Mass: 783.51
• IUPAC Name: (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
• SMILES: CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O
• InChI: InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-12-10-8-6-4-2/h16-17,19-20,22-23,26,28,38-39H,3-15,18,21,24-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/b17-16+,20-19+,23-22+,28-26+/t38-,39-/m0/s1
• InChIKey: XRRZDPXBALRKDS-WLMVDVSPSA-N
• XLogP: 10.61
• TPSA: 171.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 38
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.03
LogP ≤ 5	10.61
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-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The IUPAC name of (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid (CID 134779595) is (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid.

What is the SMILES notation for (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The canonical SMILES for (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is CCCCCCCCC/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCC)COP(=O)(O)OC[C@H](N)C(=O)O.

What is the InChIKey of (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

The InChIKey is XRRZDPXBALRKDS-WLMVDVSPSA-N. The full InChI is InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-14-15-16-17-18-19-20-21-22-23-24-26-28-30-32-34-41(45)53-38(36-51-54(48,49)52-37-39(43)42(46)47)35-50-40(44)33-31-29-27-25-12-10-8-6-4-2/h16-17,19-20,22-23,26,28,38-39H,3-15,18,21,24-25,27,29-37,43H2,1-2H3,(H,46,47)(H,48,49)/b17-16+,20-19+,23-22+,28-26+/t38-,39-/m0/s1.

What are the key properties of (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid?

(2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid has a molecular weight of 784.03 g/mol, XLogP of 10.61, 38 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-amino-3-[[(2S)-3-dodecanoyloxy-2-[(5E,8E,11E,14E)-tetracosa-5,8,11,14-tetraenoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid is sourced from PubChem (CID 134779595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).