potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate

C8H14KNO4S — CID 138705740

IUPACpotassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate
SMILESC=C(C)C(=O)NCC(C)CS(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H15NO4S.K/c1-6(2)8(10)9-4-7(3)5-14(11,12)13;/h7H,1,4-5H2,2-3H3,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyXXIZKUPSZODDGI-UHFFFAOYSA-M
MW259.37 g/mol
LogP-3.14
Rot. Bonds5

About potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate

potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate (PubChem CID 138705740) has the molecular formula C8H14KNO4S and a molecular weight of 259.37 g/mol. Its IUPAC name is potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate.

Molecular Properties

Compound Namepotassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate
PubChem CID138705740
Molecular FormulaC8H14KNO4S
Molecular Weight259.37 g/mol
Exact Mass259.03
IUPAC Namepotassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate
SMILESC=C(C)C(=O)NCC(C)CS(=O)(=O)[O-].[K+]
InChIInChI=1S/C8H15NO4S.K/c1-6(2)8(10)9-4-7(3)5-14(11,12)13;/h7H,1,4-5H2,2-3H3,(H,9,10)(H,11,12,13);/q;+1/p-1
InChIKeyXXIZKUPSZODDGI-UHFFFAOYSA-M
XLogP-3.14
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 5-3.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

1-hydroxy-2-(2-methylprop-2-enoylamino)ethanesulfonic acid
CID 54533259
[2-methyl-3-(2-methylprop-2-enoylamino)propyl] methanesulfonate
CID 87327562
trimethyl-[2-methyl-3-(2-methylprop-2-enoylamino)propyl]azanium
CID 87943190
N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 159380399
2-methyl-N-[2-methyl-3-[2-[2-methyl-3-(2-methylprop-2-enoylamino)propoxy]ethoxy]propyl]prop-2-enamide
CID 129238388
hydron;N-(2-hydroxypropyl)-2-methylprop-2-enamide
CID 87755917
N-(2-amino-2-methylsulfonylethyl)-2-methylprop-2-enamide
CID 174440551
3-[dimethyl-[(2-methylprop-2-enoylamino)methyl]azaniumyl]butane-1-sulfonate
CID 134346705
N-[2-[di(propan-2-yl)amino]ethyl]-2-methylprop-2-enamide
CID 87732978
2-methyl-N-[2-[(2-methylprop-2-enoylamino)methyl]-3-(propan-2-ylamino)propyl]prop-2-enamide
CID 89088591
potassium 2-acetamido-2-hydroxyethanesulfonate
CID 58995640
2-amino-3-(2-methylprop-2-enoylamino)propane-1-sulfinate
CID 174649622

Frequently Asked Questions

What is the IUPAC name of potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate?
The IUPAC name of potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate (CID 138705740) is potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate.
What is the SMILES notation for potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate?
The canonical SMILES for potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate is C=C(C)C(=O)NCC(C)CS(=O)(=O)[O-].[K+].
What is the InChIKey of potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate?
The InChIKey is XXIZKUPSZODDGI-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H15NO4S.K/c1-6(2)8(10)9-4-7(3)5-14(11,12)13;/h7H,1,4-5H2,2-3H3,(H,9,10)(H,11,12,13);/q;+1/p-1.
What are the key properties of potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate?
potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate has a molecular weight of 259.37 g/mol, XLogP of -3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 2-methyl-3-(2-methylprop-2-enoylamino)propane-1-sulfonate is sourced from PubChem (CID 138705740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).