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

C30H55N3O12S — CID 91574980

IUPAC2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCC[NH3+].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C15H25NO6.C9H19NO4S.C6H11NO2/c1-6-15(4,5)13(18)21-9-10-22-14(19)16-7-8-20-12(17)11(2)3;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-5(2)6(8)9-4-3-7/h2,6-10H2,1,3-5H3,(H,16,19);7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);1,3-4,7H2,2H3
InChIKeyGTQBFBALRDGWIA-UHFFFAOYSA-N
MW681.85 g/mol
LogP1.63
Rot. Bonds17

About 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

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 (PubChem CID 91574980) has the molecular formula C30H55N3O12S and a molecular weight of 681.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
PubChem CID91574980
Molecular FormulaC30H55N3O12S
Molecular Weight681.85 g/mol
Exact Mass681.35
IUPAC Name2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
SMILESC=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCC[NH3+].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-]
InChIInChI=1S/C15H25NO6.C9H19NO4S.C6H11NO2/c1-6-15(4,5)13(18)21-9-10-22-14(19)16-7-8-20-12(17)11(2)3;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-5(2)6(8)9-4-3-7/h2,6-10H2,1,3-5H3,(H,16,19);7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);1,3-4,7H2,2H3
InChIKeyGTQBFBALRDGWIA-UHFFFAOYSA-N
XLogP1.63
TPSA231.17 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.85
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylbutanoylamino)-2-methylpropane-1-sulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 123265095
2-hydroxyethyl 2,2-dimethylbutanoate;2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 91147107
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-[2-[2-(2-methylprop-2-enoyloxy)ethylamino]-2-oxoacetyl]oxyethyl 2,2-dimethylbutanoate
CID 58611640
methane;2-methyl-2-(2-methylbutanoylamino)propane-1-sulfonate
CID 158726603
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 4-ethyl-5-hydroperoxy-2,2,4-trimethylnonanoate
CID 153467663
2-[2-(prop-1-en-2-yloxymethoxy)ethylcarbamoyloxy]ethyl 2,2-dimethylbutanoate
CID 58695547
2-cyanoethyl 2,2-dimethylbutanoate;tris(2-cyanoethyl 2-methylbutanoate);(4-ethenylphenyl)methyl 2-methylbutanoate;2-(2-methylprop-2-enoyloxy)ethyl 2-methylbutanoate;2-(2-prop-2-enoyloxyethylcarbamoyloxy)ethyl 2,2-dimethylbutanoate;2-prop-2-enoyloxyethyl 2-methylbutanoate
CID 160682884
2-[2-(2-methylprop-2-enoyloxy)ethylcarbamoyloxy]ethyl 2-tert-butyl-3,3-dimethylbutanoate
CID 123465925
2-[2-[3-[ethyl(dimethyl)-λ4-sulfanyl]propoxy]ethoxycarbonylamino]ethyl 2-methylprop-2-enoate
CID 155445341
hydrogen sulfate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 53470662
methanesulfonate;2-(2-methylprop-2-enoyloxy)ethylazanium
CID 159250913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C(C)C(=O)OCCNC(=O)OCCOC(=O)C(C)(C)CC.C=C(C)C(=O)OCC[NH3+].CCC(C)C(=O)NC(C)(C)CS(=O)(=O)[O-].
What is the InChIKey of 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?
The InChIKey is GTQBFBALRDGWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO6.C9H19NO4S.C6H11NO2/c1-6-15(4,5)13(18)21-9-10-22-14(19)16-7-8-20-12(17)11(2)3;1-5-7(2)8(11)10-9(3,4)6-15(12,13)14;1-5(2)6(8)9-4-3-7/h2,6-10H2,1,3-5H3,(H,16,19);7H,5-6H2,1-4H3,(H,10,11)(H,12,13,14);1,3-4,7H2,2H3.
What are the key properties of 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?
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 has a molecular weight of 681.85 g/mol, XLogP of 1.63, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 91574980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).