(E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid

C6H10N2O5S — CID 43552030

IUPAC(E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid
SMILESNS(=O)(=O)CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C6H10N2O5S/c7-14(12,13)4-3-8-5(9)1-2-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)(H2,7,12,13)/b2-1+
InChIKeyUCYPBFMARMPZMI-OWOJBTEDSA-N
MW222.22 g/mol
LogP-1.97
Rot. Bonds5

About (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid

(E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid (PubChem CID 43552030) has the molecular formula C6H10N2O5S and a molecular weight of 222.22 g/mol. Its IUPAC name is (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid
PubChem CID43552030
Molecular FormulaC6H10N2O5S
Molecular Weight222.22 g/mol
Exact Mass222.03
IUPAC Name(E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid
SMILESNS(=O)(=O)CCNC(=O)/C=C/C(=O)O
InChIInChI=1S/C6H10N2O5S/c7-14(12,13)4-3-8-5(9)1-2-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)(H2,7,12,13)/b2-1+
InChIKeyUCYPBFMARMPZMI-OWOJBTEDSA-N
XLogP-1.97
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 5-1.97
H-Bond Donors ≤ 53
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 (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid (CID 43552030) is (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid is NS(=O)(=O)CCNC(=O)/C=C/C(=O)O.
What is the InChIKey of (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid?
The InChIKey is UCYPBFMARMPZMI-OWOJBTEDSA-N. The full InChI is InChI=1S/C6H10N2O5S/c7-14(12,13)4-3-8-5(9)1-2-6(10)11/h1-2H,3-4H2,(H,8,9)(H,10,11)(H2,7,12,13)/b2-1+.
What are the key properties of (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid?
(E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid has a molecular weight of 222.22 g/mol, XLogP of -1.97, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(2-sulfamoylethylamino)but-2-enoic acid is sourced from PubChem (CID 43552030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).