2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid

C26H51N2O10PS — CID 121440366

About 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 121440366) has the molecular formula C26H51N2O10PS and a molecular weight of 614.74 g/mol. Its IUPAC name is 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
• PubChem CID: 121440366
• Molecular Formula: C26H51N2O10PS
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.30
• IUPAC Name: 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid
• SMILES: CCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCP(=O)(O)O)OC(C)=O
• InChI: InChI=1S/C26H51N2O10PS/c1-3-4-5-6-7-8-9-10-11-12-25(30)37-19-23(38-22(2)29)20-40-21-24(27)26(31)28-13-14-35-15-16-36-17-18-39(32,33)34/h23-24H,3-21,27H2,1-2H3,(H,28,31)(H2,32,33,34)/t23-,24+/m1/s1
• InChIKey: WGVHHQMYECVEIY-RPWUZVMVSA-N
• XLogP: 2.77
• TPSA: 183.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

The IUPAC name of 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid (CID 121440366) is 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

The canonical SMILES for 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid is CCCCCCCCCCCC(=O)OC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCP(=O)(O)O)OC(C)=O.

What is the InChIKey of 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

The InChIKey is WGVHHQMYECVEIY-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H51N2O10PS/c1-3-4-5-6-7-8-9-10-11-12-25(30)37-19-23(38-22(2)29)20-40-21-24(27)26(31)28-13-14-35-15-16-36-17-18-39(32,33)34/h23-24H,3-21,27H2,1-2H3,(H,28,31)(H2,32,33,34)/t23-,24+/m1/s1.

What are the key properties of 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid?

2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 614.74 g/mol, XLogP of 2.77, 27 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[[(2R)-3-[(2R)-2-acetyloxy-3-dodecanoyloxypropyl]sulfanyl-2-aminopropanoyl]amino]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 121440366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).