5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid

C28H52N2O6 — CID 57150190

About 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid

5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid (PubChem CID 57150190) has the molecular formula C28H52N2O6 and a molecular weight of 512.73 g/mol. Its IUPAC name is 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid
• PubChem CID: 57150190
• Molecular Formula: C28H52N2O6
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.38
• IUPAC Name: 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid
• SMILES: CCCCCCCCCC(C)(C)C(=O)NC(C)CC(CC(=O)O)NC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C28H52N2O6/c1-9-10-11-12-13-14-15-16-26(3,4)25(34)29-20(2)17-21(18-22(31)32)30-24(33)23-27(5,6)19-35-28(7,8)36-23/h20-21,23H,9-19H2,1-8H3,(H,29,34)(H,30,33)(H,31,32)
• InChIKey: OZRDDBDLMGXLME-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid?

The IUPAC name of 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid (CID 57150190) is 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid.

What is the SMILES notation for 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid?

The canonical SMILES for 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid is CCCCCCCCCC(C)(C)C(=O)NC(C)CC(CC(=O)O)NC(=O)C1OC(C)(C)OCC1(C)C.

What is the InChIKey of 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid?

The InChIKey is OZRDDBDLMGXLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O6/c1-9-10-11-12-13-14-15-16-26(3,4)25(34)29-20(2)17-21(18-22(31)32)30-24(33)23-27(5,6)19-35-28(7,8)36-23/h20-21,23H,9-19H2,1-8H3,(H,29,34)(H,30,33)(H,31,32).

What are the key properties of 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid?

5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid has a molecular weight of 512.73 g/mol, XLogP of 5.19, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2,2-dimethylundecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 57150190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).