3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid

C6H11NO4S — CID 87443837

IUPAC3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid
SMILESC=C(C(N)=O)C(C)CS(=O)(=O)O
InChIInChI=1S/C6H11NO4S/c1-4(3-12(9,10)11)5(2)6(7)8/h4H,2-3H2,1H3,(H2,7,8)(H,9,10,11)
InChIKeyFLCRETCNGVEQIN-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.45
Rot. Bonds4

About 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid

3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid (PubChem CID 87443837) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid.

Molecular Properties

Compound Name3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid
PubChem CID87443837
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid
SMILESC=C(C(N)=O)C(C)CS(=O)(=O)O
InChIInChI=1S/C6H11NO4S/c1-4(3-12(9,10)11)5(2)6(7)8/h4H,2-3H2,1H3,(H2,7,8)(H,9,10,11)
InChIKeyFLCRETCNGVEQIN-UHFFFAOYSA-N
XLogP-0.45
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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CID 57049817
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ethane;3-methyl-2-methylidenehexanamide
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3-chloro-4-methyl-2-methylidene-5-sulfopentanoic acid
CID 88777405
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
sodium;3-carbamoyl-2,2-dimethylbut-3-ene-1-sulfonic acid;hydride
CID 173022202
2-methylbut-2-enamide;2-methylpropane-1-sulfonic acid
CID 175591238
2-amino-3-hydroxybutane-1-sulfonic acid
CID 15294686
2-methylpropane-1-sulfonic acid;2-methylprop-2-enoic acid;prop-2-enamide
CID 157185498
4-methyl-2-methylidene-3-propan-2-ylpentanamide
CID 141368866
acetic acid;methanamine;2-methylpropane-1-sulfonic acid
CID 174998027

Frequently Asked Questions

What is the IUPAC name of 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid?
The IUPAC name of 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid (CID 87443837) is 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid.
What is the SMILES notation for 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid?
The canonical SMILES for 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid is C=C(C(N)=O)C(C)CS(=O)(=O)O.
What is the InChIKey of 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid?
The InChIKey is FLCRETCNGVEQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-4(3-12(9,10)11)5(2)6(7)8/h4H,2-3H2,1H3,(H2,7,8)(H,9,10,11).
What are the key properties of 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid?
3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid has a molecular weight of 193.22 g/mol, XLogP of -0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-carbamoyl-2-methylbut-3-ene-1-sulfonic acid is sourced from PubChem (CID 87443837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).