4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid

C7H11NO5S — CID 76883987

IUPAC4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)CCNC(=O)C=CC(=O)O
InChIInChI=1S/C7H11NO5S/c1-14(12,13)5-4-8-6(9)2-3-7(10)11/h2-3H,4-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyUYCGVJVBJGLHRG-UHFFFAOYSA-N
MW221.23 g/mol
LogP-1.21
Rot. Bonds5

About 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid

4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid (PubChem CID 76883987) has the molecular formula C7H11NO5S and a molecular weight of 221.23 g/mol. Its IUPAC name is 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid
PubChem CID76883987
Molecular FormulaC7H11NO5S
Molecular Weight221.23 g/mol
Exact Mass221.04
IUPAC Name4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid
SMILESCS(=O)(=O)CCNC(=O)C=CC(=O)O
InChIInChI=1S/C7H11NO5S/c1-14(12,13)5-4-8-6(9)2-3-7(10)11/h2-3H,4-5H2,1H3,(H,8,9)(H,10,11)
InChIKeyUYCGVJVBJGLHRG-UHFFFAOYSA-N
XLogP-1.21
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid?
The IUPAC name of 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid (CID 76883987) is 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid?
The canonical SMILES for 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid is CS(=O)(=O)CCNC(=O)C=CC(=O)O.
What is the InChIKey of 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid?
The InChIKey is UYCGVJVBJGLHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO5S/c1-14(12,13)5-4-8-6(9)2-3-7(10)11/h2-3H,4-5H2,1H3,(H,8,9)(H,10,11).
What are the key properties of 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid?
4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid has a molecular weight of 221.23 g/mol, XLogP of -1.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylsulfonylethylamino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 76883987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).