2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium

C16H32N2O6S — CID 123265095

IUPAC2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
SMILESC=C(C)C(=O)OCC[NH3+].CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO4S.C6H11NO2/c1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-5(2)6(8)9-4-3-7/h6-7H2,1-5H3,(H,11,12)(H,13,14,15);1,3-4,7H2,2H3
InChIKeyATVYFUIJQZRTBN-UHFFFAOYSA-N
MW380.51 g/mol
LogP0.21
Rot. Bonds8

About 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium

2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium (PubChem CID 123265095) has the molecular formula C16H32N2O6S and a molecular weight of 380.51 g/mol. Its IUPAC name is 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium.

Molecular Properties

Compound Name2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
PubChem CID123265095
Molecular FormulaC16H32N2O6S
Molecular Weight380.51 g/mol
Exact Mass380.20
IUPAC Name2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
SMILESC=C(C)C(=O)OCC[NH3+].CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C10H21NO4S.C6H11NO2/c1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-5(2)6(8)9-4-3-7/h6-7H2,1-5H3,(H,11,12)(H,13,14,15);1,3-4,7H2,2H3
InChIKeyATVYFUIJQZRTBN-UHFFFAOYSA-N
XLogP0.21
TPSA140.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91574980
methanesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 159250913
2-(dimethylamino)ethyl 2-methylprop-2-enoate;2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonic acid
CID 91054062
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662
diazanium;2-(2-methylprop-2-enoyloxy)ethylazanium;trichloride
CID 143861724
magnesium bis(2-methyl-2-(2-methylprop-2-enoylamino)propane-1-sulfonate)
CID 122612533
benzenesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 88734016
[3-(methanesulfonamido)-3-methylpentyl] 2-methylprop-2-enoate
CID 89088759
disodium;bis(2,2-dimethylbutanoic acid);bis(2-(2,2-dimethylbutanoylamino)ethyl 2-methylprop-2-enoate);2-hydroxyethyl 2,2-dimethylbutanoate;bis(2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate);2-methyl-N-propan-2-ylbutanamide;2-[4-(2-methylprop-2-enoyloxy)butanoyloxy]ethyl 2,2-dimethylbutanoate;tris(2-phosphonooxyethyl 2,2-dimethylbutanoate)
CID 161439019
2-hydroxyethyl 2-methylprop-2-enoate sulfate
CID 20566074
2-aminoethyl 2-methylprop-2-enoate;methanesulfonic acid
CID 135283326
3-(trimethyl-λ4-sulfanyl)propyl 2-methylprop-2-enoate
CID 126489334

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium?
The IUPAC name of 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium (CID 123265095) is 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium.
What is the SMILES notation for 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium?
The canonical SMILES for 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium is C=C(C)C(=O)OCC[NH3+].CCC(C)(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium?
The InChIKey is ATVYFUIJQZRTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO4S.C6H11NO2/c1-6-9(2,3)8(12)11-10(4,5)7-16(13,14)15;1-5(2)6(8)9-4-3-7/h6-7H2,1-5H3,(H,11,12)(H,13,14,15);1,3-4,7H2,2H3.
What are the key properties of 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium?
2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium has a molecular weight of 380.51 g/mol, XLogP of 0.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium is sourced from PubChem (CID 123265095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).