2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

C16H35N2O9PS — CID 89434926

About 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid

2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (PubChem CID 89434926) has the molecular formula C16H35N2O9PS and a molecular weight of 462.50 g/mol. Its IUPAC name is 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

Molecular Properties

• Compound Name: 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
• PubChem CID: 89434926
• Molecular Formula: C16H35N2O9PS
• Molecular Weight: 462.50 g/mol
• Exact Mass: 462.18
• IUPAC Name: 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid
• SMILES: COC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC
• InChI: InChI=1S/C16H35N2O9PS/c1-23-11-14(24-2)12-29-13-15(17)16(19)18-3-4-25-5-6-26-7-8-27-9-10-28(20,21)22/h14-15H,3-13,17H2,1-2H3,(H,18,19)(H2,20,21,22)/t14-,15+/m1/s1
• InChIKey: DWNXMWHLVPCMCM-CABCVRRESA-N
• XLogP: -0.95
• TPSA: 158.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.50
LogP ≤ 5	-0.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The IUPAC name of 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid (CID 89434926) is 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid.

What is the SMILES notation for 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The canonical SMILES for 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is COC[C@H](CSC[C@H](N)C(=O)NCCOCCOCCOCCP(=O)(O)O)OC.

What is the InChIKey of 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

The InChIKey is DWNXMWHLVPCMCM-CABCVRRESA-N. The full InChI is InChI=1S/C16H35N2O9PS/c1-23-11-14(24-2)12-29-13-15(17)16(19)18-3-4-25-5-6-26-7-8-27-9-10-28(20,21)22/h14-15H,3-13,17H2,1-2H3,(H,18,19)(H2,20,21,22)/t14-,15+/m1/s1.

What are the key properties of 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid?

2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid has a molecular weight of 462.50 g/mol, XLogP of -0.95, 20 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[2-[[(2R)-2-amino-3-[(2R)-2,3-dimethoxypropyl]sulfanylpropanoyl]amino]ethoxy]ethoxy]ethoxy]ethylphosphonic acid is sourced from PubChem (CID 89434926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).