3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

C34H62N2O6 — CID 57113672

About 3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid

3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (PubChem CID 57113672) has the molecular formula C34H62N2O6 and a molecular weight of 594.88 g/mol. Its IUPAC name is 3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• PubChem CID: 57113672
• Molecular Formula: C34H62N2O6
• Molecular Weight: 594.88 g/mol
• Exact Mass: 594.46
• IUPAC Name: 3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid
• SMILES: CCCCCCCCCCCCC(CC)C(=O)NC1CCCC(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)C1
• InChI: InChI=1S/C34H62N2O6/c1-7-9-10-11-12-13-14-15-16-17-19-25(8-2)31(39)35-27-21-18-20-26(22-27)28(23-29(37)38)36-32(40)30-33(3,4)24-41-34(5,6)42-30/h25-28,30H,7-24H2,1-6H3,(H,35,39)(H,36,40)(H,37,38)
• InChIKey: PHBSCPHWLGJKRS-UHFFFAOYSA-N
• XLogP: 7.14
• TPSA: 113.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 19
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.88
LogP ≤ 5	7.14
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 3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid?

The IUPAC name of 3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid (CID 57113672) is 3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid.

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

The canonical SMILES for 3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is CCCCCCCCCCCCC(CC)C(=O)NC1CCCC(C(CC(=O)O)NC(=O)C2OC(C)(C)OCC2(C)C)C1.

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

The InChIKey is PHBSCPHWLGJKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H62N2O6/c1-7-9-10-11-12-13-14-15-16-17-19-25(8-2)31(39)35-27-21-18-20-26(22-27)28(23-29(37)38)36-32(40)30-33(3,4)24-41-34(5,6)42-30/h25-28,30H,7-24H2,1-6H3,(H,35,39)(H,36,40)(H,37,38).

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

3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid has a molecular weight of 594.88 g/mol, XLogP of 7.14, 19 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-ethyltetradecanoylamino)cyclohexyl]-3-[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]propanoic acid is sourced from PubChem (CID 57113672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).