3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate

C23H44N4O8S — CID 156685363

IUPAC3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCC(C)(C)C(=O)NC(CC(=O)NCCOCCC1CO1)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C23H44N4O8S/c1-6-23(2,3)22(30)26-19(16-20(28)24-10-14-34-13-8-18-17-35-18)21(29)25-9-12-27(4,5)11-7-15-36(31,32)33/h18-19H,6-17H2,1-5H3,(H3-,24,25,26,28,29,30,31,32,33)
InChIKeyKKJBEXOIPJFWQP-UHFFFAOYSA-N
MW536.69 g/mol
LogP-0.65
Rot. Bonds19

About 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate

3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate (PubChem CID 156685363) has the molecular formula C23H44N4O8S and a molecular weight of 536.69 g/mol. Its IUPAC name is 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate.

Molecular Properties

Compound Name3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
PubChem CID156685363
Molecular FormulaC23H44N4O8S
Molecular Weight536.69 g/mol
Exact Mass536.29
IUPAC Name3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate
SMILESCCC(C)(C)C(=O)NC(CC(=O)NCCOCCC1CO1)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-]
InChIInChI=1S/C23H44N4O8S/c1-6-23(2,3)22(30)26-19(16-20(28)24-10-14-34-13-8-18-17-35-18)21(29)25-9-12-27(4,5)11-7-15-36(31,32)33/h18-19H,6-17H2,1-5H3,(H3-,24,25,26,28,29,30,31,32,33)
InChIKeyKKJBEXOIPJFWQP-UHFFFAOYSA-N
XLogP-0.65
TPSA166.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.69
LogP ≤ 5-0.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The IUPAC name of 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate (CID 156685363) is 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate.
What is the SMILES notation for 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The canonical SMILES for 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate is CCC(C)(C)C(=O)NC(CC(=O)NCCOCCC1CO1)C(=O)NCC[N+](C)(C)CCCS(=O)(=O)[O-].
What is the InChIKey of 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
The InChIKey is KKJBEXOIPJFWQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N4O8S/c1-6-23(2,3)22(30)26-19(16-20(28)24-10-14-34-13-8-18-17-35-18)21(29)25-9-12-27(4,5)11-7-15-36(31,32)33/h18-19H,6-17H2,1-5H3,(H3-,24,25,26,28,29,30,31,32,33).
What are the key properties of 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate?
3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate has a molecular weight of 536.69 g/mol, XLogP of -0.65, 19 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[2-(2,2-dimethylbutanoylamino)-4-[2-[2-(oxiran-2-yl)ethoxy]ethylamino]-4-oxobutanoyl]amino]ethyl-dimethylazaniumyl]propane-1-sulfonate is sourced from PubChem (CID 156685363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).