3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

C12H22N2O5S — CID 131740959

IUPAC3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.CC(C)=CC(N)=O
InChIInChI=1S/C7H13NO4S.C5H9NO/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-4(2)3-5(6)7/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);3H,1-2H3,(H2,6,7)
InChIKeyOLEQWJIVGLLBOY-UHFFFAOYSA-N
MW306.38 g/mol
LogP0.39
Rot. Bonds5

About 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid

3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (PubChem CID 131740959) has the molecular formula C12H22N2O5S and a molecular weight of 306.38 g/mol. Its IUPAC name is 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
PubChem CID131740959
Molecular FormulaC12H22N2O5S
Molecular Weight306.38 g/mol
Exact Mass306.12
IUPAC Name3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=O)NC(C)(C)CS(=O)(=O)O.CC(C)=CC(N)=O
InChIInChI=1S/C7H13NO4S.C5H9NO/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-4(2)3-5(6)7/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);3H,1-2H3,(H2,6,7)
InChIKeyOLEQWJIVGLLBOY-UHFFFAOYSA-N
XLogP0.39
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.38
LogP ≤ 50.39
H-Bond Donors ≤ 53
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

alumane;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173293073
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
sodium;methanolate;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 175540739
potassium;sodium;hydride;bis(2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid)
CID 175213008
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;1-methylsulfonylethene
CID 157315544
butane-1-sulfonic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87377360
deuterio 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175771055
2-methylidene-5-sulfopentanoic acid;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87837831
[2-methyl-2-(prop-2-enoylamino)propyl]sulfonyl 2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 154084381
2,3,3-trimethyl-2-(prop-2-enoylamino)butane-1-sulfonic acid
CID 175545779
carbanylium;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 162072286
sodium;methanol;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonate
CID 175540751

Frequently Asked Questions

What is the IUPAC name of 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid (CID 131740959) is 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is C=CC(=O)NC(C)(C)CS(=O)(=O)O.CC(C)=CC(N)=O.
What is the InChIKey of 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
The InChIKey is OLEQWJIVGLLBOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C5H9NO/c1-4-6(9)8-7(2,3)5-13(10,11)12;1-4(2)3-5(6)7/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);3H,1-2H3,(H2,6,7).
What are the key properties of 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid?
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid has a molecular weight of 306.38 g/mol, XLogP of 0.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 131740959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).