2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid

C7H14N2O4S — CID 134350771

IUPAC2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid
SMILESC/C=C(\NC)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C7H14N2O4S/c1-3-6(8-2)7(10)9-4-5-14(11,12)13/h3,8H,4-5H2,1-2H3,(H,9,10)(H,11,12,13)/b6-3-
InChIKeyWKPIZUJZPFLWGZ-UTCJRWHESA-N
MW222.27 g/mol
LogP-0.89
Rot. Bonds5

About 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid

2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid (PubChem CID 134350771) has the molecular formula C7H14N2O4S and a molecular weight of 222.27 g/mol. Its IUPAC name is 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid
PubChem CID134350771
Molecular FormulaC7H14N2O4S
Molecular Weight222.27 g/mol
Exact Mass222.07
IUPAC Name2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid
SMILESC/C=C(\NC)C(=O)NCCS(=O)(=O)O
InChIInChI=1S/C7H14N2O4S/c1-3-6(8-2)7(10)9-4-5-14(11,12)13/h3,8H,4-5H2,1-2H3,(H,9,10)(H,11,12,13)/b6-3-
InChIKeyWKPIZUJZPFLWGZ-UTCJRWHESA-N
XLogP-0.89
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 5-0.89
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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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid (CID 134350771) is 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid is C/C=C(\NC)C(=O)NCCS(=O)(=O)O.
What is the InChIKey of 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid?
The InChIKey is WKPIZUJZPFLWGZ-UTCJRWHESA-N. The full InChI is InChI=1S/C7H14N2O4S/c1-3-6(8-2)7(10)9-4-5-14(11,12)13/h3,8H,4-5H2,1-2H3,(H,9,10)(H,11,12,13)/b6-3-.
What are the key properties of 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid?
2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid has a molecular weight of 222.27 g/mol, XLogP of -0.89, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-2-(methylamino)but-2-enoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 134350771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).