5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid

C28H52N2O6 — CID 67795439

About 5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid

5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid (PubChem CID 67795439) has the molecular formula C28H52N2O6 and a molecular weight of 512.73 g/mol. Its IUPAC name is 5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

• Compound Name: 5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
• PubChem CID: 67795439
• Molecular Formula: C28H52N2O6
• Molecular Weight: 512.73 g/mol
• Exact Mass: 512.38
• IUPAC Name: 5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
• SMILES: CCCCCCCC(C(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)C(C)(C)C
• InChI: InChI=1S/C28H52N2O6/c1-9-10-11-12-13-16-21(26(2,3)4)23(31)29-17-14-15-20(25(33)34)18-30-24(32)22-27(5,6)19-35-28(7,8)36-22/h20-22H,9-19H2,1-8H3,(H,29,31)(H,30,32)(H,33,34)
• InChIKey: VHCHIQQTVQKOCM-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.73
LogP ≤ 5	4.90
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-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?

The IUPAC name of 5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid (CID 67795439) is 5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid.

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

The canonical SMILES for 5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid is CCCCCCCC(C(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)C(C)(C)C.

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

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

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

5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 512.73 g/mol, XLogP of 4.90, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(2-tert-butylnonanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 67795439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).