methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate

C17H32N4O7 — CID 162489611

About methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate

methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate (PubChem CID 162489611) has the molecular formula C17H32N4O7 and a molecular weight of 404.46 g/mol. Its IUPAC name is methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• PubChem CID: 162489611
• Molecular Formula: C17H32N4O7
• Molecular Weight: 404.46 g/mol
• Exact Mass: 404.23
• IUPAC Name: methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate
• SMILES: COC(=O)CCOCCOCCOCCN(CCN=[N+]=[N-])C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H32N4O7/c1-17(2,3)28-16(23)21(7-6-19-20-18)8-10-26-12-14-27-13-11-25-9-5-15(22)24-4/h5-14H2,1-4H3
• InChIKey: RDSNDUWRMCQPMT-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 132.29 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.46
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The IUPAC name of methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate (CID 162489611) is methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate.

What is the SMILES notation for methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The canonical SMILES for methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate is COC(=O)CCOCCOCCOCCN(CCN=[N+]=[N-])C(=O)OC(C)(C)C.

What is the InChIKey of methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

The InChIKey is RDSNDUWRMCQPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32N4O7/c1-17(2,3)28-16(23)21(7-6-19-20-18)8-10-26-12-14-27-13-11-25-9-5-15(22)24-4/h5-14H2,1-4H3.

What are the key properties of methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate?

methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate has a molecular weight of 404.46 g/mol, XLogP of 2.15, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[2-[2-[2-azidoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 162489611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).