ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate

C29H55NO11 — CID 155093564

About ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate

ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate (PubChem CID 155093564) has the molecular formula C29H55NO11 and a molecular weight of 593.76 g/mol. Its IUPAC name is ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate.

Molecular Properties

• Compound Name: ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate
• PubChem CID: 155093564
• Molecular Formula: C29H55NO11
• Molecular Weight: 593.76 g/mol
• Exact Mass: 593.38
• IUPAC Name: ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate
• SMILES: CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C29H55NO11/c1-27(2,3)39-24(31)10-12-34-14-16-36-18-20-38-21-19-37-17-15-35-13-11-30-23(26(33)41-29(7,8)9)22-25(32)40-28(4,5)6/h23,30H,10-22H2,1-9H3
• InChIKey: GKNALEUMZNFKRQ-UHFFFAOYSA-N
• XLogP: 2.83
• TPSA: 137.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.76
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate?

The IUPAC name of ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate (CID 155093564) is ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate.

What is the SMILES notation for ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate?

The canonical SMILES for ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate is CC(C)(C)OC(=O)CCOCCOCCOCCOCCOCCNC(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate?

The InChIKey is GKNALEUMZNFKRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H55NO11/c1-27(2,3)39-24(31)10-12-34-14-16-36-18-20-38-21-19-37-17-15-35-13-11-30-23(26(33)41-29(7,8)9)22-25(32)40-28(4,5)6/h23,30H,10-22H2,1-9H3.

What are the key properties of ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate?

ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate has a molecular weight of 593.76 g/mol, XLogP of 2.83, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl 2-[2-[2-[2-[2-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]butanedioate is sourced from PubChem (CID 155093564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).