3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

C28H52N2O6 — CID 23174353

About 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate

3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (PubChem CID 23174353) has the molecular formula C28H52N2O6 and a molecular weight of 512.73 g/mol. Its IUPAC name is 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

Molecular Properties

• Compound Name: 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• PubChem CID: 23174353
• Molecular Formula: C28H52N2O6
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.38
• IUPAC Name: 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate
• SMILES: CCCCCCCC(C(=O)NCCCOC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)C(C)(C)C
• InChI: InChI=1S/C28H52N2O6/c1-9-10-11-12-13-15-21(26(2,3)4)24(32)29-17-14-19-34-22(31)16-18-30-25(33)23-27(5,6)20-35-28(7,8)36-23/h21,23H,9-20H2,1-8H3,(H,29,32)(H,30,33)
• InChIKey: VIEMBEIVRLXFAY-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 102.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The IUPAC name of 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate (CID 23174353) is 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate.

What is the SMILES notation for 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The canonical SMILES for 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is CCCCCCCC(C(=O)NCCCOC(=O)CCNC(=O)C1OC(C)(C)OCC1(C)C)C(C)(C)C.

What is the InChIKey of 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

The InChIKey is VIEMBEIVRLXFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O6/c1-9-10-11-12-13-15-21(26(2,3)4)24(32)29-17-14-19-34-22(31)16-18-30-25(33)23-27(5,6)20-35-28(7,8)36-23/h21,23H,9-20H2,1-8H3,(H,29,32)(H,30,33).

What are the key properties of 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate?

3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate has a molecular weight of 512.73 g/mol, XLogP of 4.74, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-tert-butylnonanoylamino)propyl 3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoate is sourced from PubChem (CID 23174353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).