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

C31H58N2O6 — CID 67795404

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

4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid (PubChem CID 67795404) has the molecular formula C31H58N2O6 and a molecular weight of 554.81 g/mol. Its IUPAC name is 4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid.

Molecular Properties

• Compound Name: 4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid
• PubChem CID: 67795404
• Molecular Formula: C31H58N2O6
• Molecular Weight: 554.81 g/mol
• Exact Mass: 554.43
• IUPAC Name: 4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid
• SMILES: CCCCCCCCCCCCCCCC(=O)NC(CC)C(CC(=O)O)NC(=O)C1OC(C)(C)OCC1(C)C
• InChI: InChI=1S/C31H58N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26(34)32-24(8-2)25(22-27(35)36)33-29(37)28-30(3,4)23-38-31(5,6)39-28/h24-25,28H,7-23H2,1-6H3,(H,32,34)(H,33,37)(H,35,36)
• InChIKey: VKFFQWRHCCFIDD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.81
LogP ≤ 5	6.50
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 4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid?

The IUPAC name of 4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid (CID 67795404) is 4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid.

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

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

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

The InChIKey is VKFFQWRHCCFIDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H58N2O6/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-21-26(34)32-24(8-2)25(22-27(35)36)33-29(37)28-30(3,4)23-38-31(5,6)39-28/h24-25,28H,7-23H2,1-6H3,(H,32,34)(H,33,37)(H,35,36).

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

4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid has a molecular weight of 554.81 g/mol, XLogP of 6.50, 21 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(hexadecanoylamino)-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]hexanoic acid is sourced from PubChem (CID 67795404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).