tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate

C29H49NO8 — CID 171748821

About tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate

tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate (PubChem CID 171748821) has the molecular formula C29H49NO8 and a molecular weight of 539.71 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
• PubChem CID: 171748821
• Molecular Formula: C29H49NO8
• Molecular Weight: 539.71 g/mol
• Exact Mass: 539.35
• IUPAC Name: tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCN(CCOCCOCCC(=O)OC(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C29H49NO8/c1-28(2,3)37-26(31)12-16-33-20-22-35-18-14-30(24-25-10-8-7-9-11-25)15-19-36-23-21-34-17-13-27(32)38-29(4,5)6/h7-11H,12-24H2,1-6H3
• InChIKey: VJFUZYASNJGDEE-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 92.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 20
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.71
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate?

The IUPAC name of tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate (CID 171748821) is tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate.

What is the SMILES notation for tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate?

The canonical SMILES for tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate is CC(C)(C)OC(=O)CCOCCOCCN(CCOCCOCCC(=O)OC(C)(C)C)Cc1ccccc1.

What is the InChIKey of tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate?

The InChIKey is VJFUZYASNJGDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NO8/c1-28(2,3)37-26(31)12-16-33-20-22-35-18-14-30(24-25-10-8-7-9-11-25)15-19-36-23-21-34-17-13-27(32)38-29(4,5)6/h7-11H,12-24H2,1-6H3.

What are the key properties of tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate?

tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate has a molecular weight of 539.71 g/mol, XLogP of 4.02, 20 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-[benzyl-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethyl]amino]ethoxy]ethoxy]propanoate is sourced from PubChem (CID 171748821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).