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

C24H44N2O6 — CID 67796088

IUPAC5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCCCC(C(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)C(C)C
InChIInChI=1S/C24H44N2O6/c1-8-9-12-18(16(2)3)20(27)25-13-10-11-17(22(29)30)14-26-21(28)19-23(4,5)15-31-24(6,7)32-19/h16-19H,8-15H2,1-7H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyUNHABHSRPZHBPS-UHFFFAOYSA-N
MW456.62 g/mol
LogP3.34
Rot. Bonds13

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

5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid (PubChem CID 67796088) has the molecular formula C24H44N2O6 and a molecular weight of 456.62 g/mol. Its IUPAC name is 5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid.

Molecular Properties

Compound Name5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
PubChem CID67796088
Molecular FormulaC24H44N2O6
Molecular Weight456.62 g/mol
Exact Mass456.32
IUPAC Name5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid
SMILESCCCCC(C(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)C(C)C
InChIInChI=1S/C24H44N2O6/c1-8-9-12-18(16(2)3)20(27)25-13-10-11-17(22(29)30)14-26-21(28)19-23(4,5)15-31-24(6,7)32-19/h16-19H,8-15H2,1-7H3,(H,25,27)(H,26,28)(H,29,30)
InChIKeyUNHABHSRPZHBPS-UHFFFAOYSA-N
XLogP3.34
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.62
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
The IUPAC name of 5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid (CID 67796088) is 5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid.
What is the SMILES notation for 5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
The canonical SMILES for 5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid is CCCCC(C(=O)NCCCC(CNC(=O)C1OC(C)(C)OCC1(C)C)C(=O)O)C(C)C.
What is the InChIKey of 5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
The InChIKey is UNHABHSRPZHBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H44N2O6/c1-8-9-12-18(16(2)3)20(27)25-13-10-11-17(22(29)30)14-26-21(28)19-23(4,5)15-31-24(6,7)32-19/h16-19H,8-15H2,1-7H3,(H,25,27)(H,26,28)(H,29,30).
What are the key properties of 5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid?
5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid has a molecular weight of 456.62 g/mol, XLogP of 3.34, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-propan-2-ylhexanoylamino)-2-[[(2,2,5,5-tetramethyl-1,3-dioxane-4-carbonyl)amino]methyl]pentanoic acid is sourced from PubChem (CID 67796088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).