2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid

C11H20N2O5S — CID 174519235

IUPAC2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC=C(C)C(N)=O.C=CC(=O)NC(C)(CC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C4H7NO/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-3(2)4(5)6/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H2,2H3,(H2,5,6)
InChIKeyHBAFYLCRDPAQGZ-UHFFFAOYSA-N
MW292.36 g/mol
LogP0.35
Rot. Bonds5

About 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid

2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid (PubChem CID 174519235) has the molecular formula C11H20N2O5S and a molecular weight of 292.36 g/mol. Its IUPAC name is 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid.

Molecular Properties

Compound Name2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
PubChem CID174519235
Molecular FormulaC11H20N2O5S
Molecular Weight292.36 g/mol
Exact Mass292.11
IUPAC Name2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid
SMILESC=C(C)C(N)=O.C=CC(=O)NC(C)(CC)S(=O)(=O)O
InChIInChI=1S/C7H13NO4S.C4H7NO/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-3(2)4(5)6/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H2,2H3,(H2,5,6)
InChIKeyHBAFYLCRDPAQGZ-UHFFFAOYSA-N
XLogP0.35
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.36
LogP ≤ 50.35
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

azane;2-(prop-2-enoylamino)butane-2-sulfonic acid
CID 174864476
2-(prop-2-enoylamino)hexane-2-sulfonic acid
CID 88727238
2-methylprop-2-enamide;2-methyl-2-(prop-2-enoylamino)propanoic acid
CID 175096839
2-methylpropane-2-sulfonic acid;2-methylprop-2-enamide
CID 22495091
propyl 2-(prop-2-enoylamino)butane-2-sulfonate
CID 175545788
2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid;dihydrate
CID 141386572
2-(prop-2-enoylamino)butan-2-yl hydrogen sulfate
CID 151282656
2,2-dimethyl-1,1-bis(prop-2-enoylamino)propane-1-sulfonic acid
CID 163211981
2-methylprop-2-enamide;propane-1-sulfonic acid;prop-2-enenitrile
CID 174849605
N-(2-hydroxybutan-2-yl)prop-2-enamide
CID 118588252
1-hydroxy-2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 18784390
3-methylbut-2-enamide;2-methyl-2-(prop-2-enoylamino)propane-1-sulfonic acid
CID 131740959

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid?
The IUPAC name of 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid (CID 174519235) is 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid.
What is the SMILES notation for 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid?
The canonical SMILES for 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid is C=C(C)C(N)=O.C=CC(=O)NC(C)(CC)S(=O)(=O)O.
What is the InChIKey of 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid?
The InChIKey is HBAFYLCRDPAQGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S.C4H7NO/c1-4-6(9)8-7(3,5-2)13(10,11)12;1-3(2)4(5)6/h4H,1,5H2,2-3H3,(H,8,9)(H,10,11,12);1H2,2H3,(H2,5,6).
What are the key properties of 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid?
2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid has a molecular weight of 292.36 g/mol, XLogP of 0.35, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enamide;2-(prop-2-enoylamino)butane-2-sulfonic acid is sourced from PubChem (CID 174519235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).