tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate

C28H48N2O8 — CID 177239993

About tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate

tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate (PubChem CID 177239993) has the molecular formula C28H48N2O8 and a molecular weight of 540.70 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate
• PubChem CID: 177239993
• Molecular Formula: C28H48N2O8
• Molecular Weight: 540.70 g/mol
• Exact Mass: 540.34
• IUPAC Name: tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate
• SMILES: Cc1ccc(CCC(=O)N(CCOCCOCCOCCOCCOCCN)CC(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C28H48N2O8/c1-24-5-7-25(8-6-24)9-10-26(31)30(23-27(32)38-28(2,3)4)12-14-34-16-18-36-20-22-37-21-19-35-17-15-33-13-11-29/h5-8H,9-23,29H2,1-4H3
• InChIKey: NCJKDJXIOHVJNG-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 118.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.70
LogP ≤ 5	2.14
H-Bond Donors ≤ 5	1
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 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate?

The IUPAC name of tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate (CID 177239993) is tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate?

The canonical SMILES for tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate is Cc1ccc(CCC(=O)N(CCOCCOCCOCCOCCOCCN)CC(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate?

The InChIKey is NCJKDJXIOHVJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H48N2O8/c1-24-5-7-25(8-6-24)9-10-26(31)30(23-27(32)38-28(2,3)4)12-14-34-16-18-36-20-22-37-21-19-35-17-15-33-13-11-29/h5-8H,9-23,29H2,1-4H3.

What are the key properties of tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate?

tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate has a molecular weight of 540.70 g/mol, XLogP of 2.14, 22 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl-[3-(4-methylphenyl)propanoyl]amino]acetate is sourced from PubChem (CID 177239993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).