2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate

C16H29Br3N2O6 — CID 167509059

About 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate

2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate (PubChem CID 167509059) has the molecular formula C16H29Br3N2O6 and a molecular weight of 585.13 g/mol. Its IUPAC name is 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate.

Molecular Properties

• Compound Name: 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate
• PubChem CID: 167509059
• Molecular Formula: C16H29Br3N2O6
• Molecular Weight: 585.13 g/mol
• Exact Mass: 581.96
• IUPAC Name: 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate
• SMILES: CC(C)(C)OCCOCCOCC(CNCC(=O)OCC(Br)(Br)Br)NC=O
• InChI: InChI=1S/C16H29Br3N2O6/c1-15(2,3)27-7-6-24-4-5-25-10-13(21-12-22)8-20-9-14(23)26-11-16(17,18)19/h12-13,20H,4-11H2,1-3H3,(H,21,22)
• InChIKey: XVYQXOZJGPUIKB-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 95.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.13
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate?

The IUPAC name of 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate (CID 167509059) is 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate.

What is the SMILES notation for 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate?

The canonical SMILES for 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate is CC(C)(C)OCCOCCOCC(CNCC(=O)OCC(Br)(Br)Br)NC=O.

What is the InChIKey of 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate?

The InChIKey is XVYQXOZJGPUIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29Br3N2O6/c1-15(2,3)27-7-6-24-4-5-25-10-13(21-12-22)8-20-9-14(23)26-11-16(17,18)19/h12-13,20H,4-11H2,1-3H3,(H,21,22).

What are the key properties of 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate?

2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate has a molecular weight of 585.13 g/mol, XLogP of 1.92, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-tribromoethyl 2-[[2-formamido-3-[2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]ethoxy]propyl]amino]acetate is sourced from PubChem (CID 167509059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).