3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

C55H104N2O11S — CID 53476551

About 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid

3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (PubChem CID 53476551) has the molecular formula C55H104N2O11S and a molecular weight of 1001.51 g/mol. Its IUPAC name is 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• PubChem CID: 53476551
• Molecular Formula: C55H104N2O11S
• Molecular Weight: 1001.51 g/mol
• Exact Mass: 1000.74
• IUPAC Name: 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)NCCOCCOCCOCCC(=O)O
• InChI: InChI=1S/C55H104N2O11S/c1-4-7-10-13-16-19-20-21-22-25-26-29-32-35-51(58)57-50(55(63)56-39-41-65-43-45-66-44-42-64-40-38-52(59)60)48-69-47-49(68-54(62)37-34-31-28-24-18-15-12-9-6-3)46-67-53(61)36-33-30-27-23-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H,56,63)(H,57,58)(H,59,60)/t49-,50+/m1/s1
• InChIKey: CGGKDDNMFUSYFB-DJBVYZKNSA-N
• XLogP: 12.62
• TPSA: 175.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 55
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.51
LogP ≤ 5	12.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The IUPAC name of 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid (CID 53476551) is 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid.

What is the SMILES notation for 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The canonical SMILES for 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is CCCCCCCCCCCCCCCC(=O)N[C@@H](CSC[C@@H](COC(=O)CCCCCCCCCCC)OC(=O)CCCCCCCCCCC)C(=O)NCCOCCOCCOCCC(=O)O.

What is the InChIKey of 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

The InChIKey is CGGKDDNMFUSYFB-DJBVYZKNSA-N. The full InChI is InChI=1S/C55H104N2O11S/c1-4-7-10-13-16-19-20-21-22-25-26-29-32-35-51(58)57-50(55(63)56-39-41-65-43-45-66-44-42-64-40-38-52(59)60)48-69-47-49(68-54(62)37-34-31-28-24-18-15-12-9-6-3)46-67-53(61)36-33-30-27-23-17-14-11-8-5-2/h49-50H,4-48H2,1-3H3,(H,56,63)(H,57,58)(H,59,60)/t49-,50+/m1/s1.

What are the key properties of 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid?

3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid has a molecular weight of 1001.51 g/mol, XLogP of 12.62, 55 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[2-[[(2R)-3-[(2R)-2,3-di(dodecanoyloxy)propyl]sulfanyl-2-(hexadecanoylamino)propanoyl]amino]ethoxy]ethoxy]ethoxy]propanoic acid is sourced from PubChem (CID 53476551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).