tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate

C20H40N2O5 — CID 155029953

About tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate (PubChem CID 155029953) has the molecular formula C20H40N2O5 and a molecular weight of 388.55 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate
• PubChem CID: 155029953
• Molecular Formula: C20H40N2O5
• Molecular Weight: 388.55 g/mol
• Exact Mass: 388.29
• IUPAC Name: tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate
• SMILES: C=C(OC(C)(C)C)N(C)CCNCCOCCOCCC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H40N2O5/c1-17(26-19(2,3)4)22(8)12-10-21-11-14-25-16-15-24-13-9-18(23)27-20(5,6)7/h21H,1,9-16H2,2-8H3
• InChIKey: PNTXASQHWXYRRN-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 69.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.55
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate (CID 155029953) is tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate is C=C(OC(C)(C)C)N(C)CCNCCOCCOCCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate?

The InChIKey is PNTXASQHWXYRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H40N2O5/c1-17(26-19(2,3)4)22(8)12-10-21-11-14-25-16-15-24-13-9-18(23)27-20(5,6)7/h21H,1,9-16H2,2-8H3.

What are the key properties of tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate has a molecular weight of 388.55 g/mol, XLogP of 2.56, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[2-[methyl-[1-[(2-methylpropan-2-yl)oxy]ethenyl]amino]ethylamino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 155029953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).