4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid

C7H12N2O5S — CID 76927988

IUPAC4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid
SMILESNS(=O)(=O)CCCNC(=O)C=CC(=O)O
InChIInChI=1S/C7H12N2O5S/c8-15(13,14)5-1-4-9-6(10)2-3-7(11)12/h2-3H,1,4-5H2,(H,9,10)(H,11,12)(H2,8,13,14)
InChIKeyCPZGCLAEGJKWEW-UHFFFAOYSA-N
MW236.25 g/mol
LogP-1.58
Rot. Bonds6

About 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid

4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid (PubChem CID 76927988) has the molecular formula C7H12N2O5S and a molecular weight of 236.25 g/mol. Its IUPAC name is 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid
PubChem CID76927988
Molecular FormulaC7H12N2O5S
Molecular Weight236.25 g/mol
Exact Mass236.05
IUPAC Name4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid
SMILESNS(=O)(=O)CCCNC(=O)C=CC(=O)O
InChIInChI=1S/C7H12N2O5S/c8-15(13,14)5-1-4-9-6(10)2-3-7(11)12/h2-3H,1,4-5H2,(H,9,10)(H,11,12)(H2,8,13,14)
InChIKeyCPZGCLAEGJKWEW-UHFFFAOYSA-N
XLogP-1.58
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.25
LogP ≤ 5-1.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-4-[3-[[(Z)-3-carboxyprop-2-enoyl]amino]propylamino]-4-oxobut-2-enoic acid
CID 5381201
(Z)-4-[6-[[(E)-3-carboxyprop-2-enoyl]amino]hexylamino]-4-oxobut-2-enoic acid
CID 92542312
4-[8-(3-carboxyprop-2-enoylamino)octylamino]-4-oxobut-2-enoic acid
CID 54461920
(Z)-4-[2-[[(Z)-3-carboxyprop-2-enoyl]amino]ethylamino]-4-oxobut-2-enoic acid
CID 11107943
(E)-4-(4-hydroxybutylamino)-4-oxobut-2-enoic acid
CID 106840396
(E)-4-(2-fluoroethylamino)-4-oxobut-2-enoic acid
CID 130160499
(Z)-4-(2-aminoethylamino)-4-oxobut-2-enoic acid
CID 88560270
5-(3-carboxyprop-2-enoylamino)pentanoic acid
CID 54175849
3-oxo-3-(3-sulfamoylpropylamino)propanoic acid
CID 62230975
19-[[(Z)-3-carboxyprop-2-enoyl]amino]nonadecanoic acid
CID 88731152
7-[[(Z)-3-carboxyprop-2-enoyl]amino]heptanoic acid
CID 10776610
(Z)-4-(hexylamino)-4-oxobut-2-enoic acid;lanthanum
CID 174988746

Frequently Asked Questions

What is the IUPAC name of 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid?
The IUPAC name of 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid (CID 76927988) is 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid?
The canonical SMILES for 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid is NS(=O)(=O)CCCNC(=O)C=CC(=O)O.
What is the InChIKey of 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid?
The InChIKey is CPZGCLAEGJKWEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2O5S/c8-15(13,14)5-1-4-9-6(10)2-3-7(11)12/h2-3H,1,4-5H2,(H,9,10)(H,11,12)(H2,8,13,14).
What are the key properties of 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid?
4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid has a molecular weight of 236.25 g/mol, XLogP of -1.58, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-(3-sulfamoylpropylamino)but-2-enoic acid is sourced from PubChem (CID 76927988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).