2-amino-4-ethylsulfonylbut-3-enoic acid

C6H11NO4S — CID 90872903

IUPAC2-amino-4-ethylsulfonylbut-3-enoic acid
SMILESCCS(=O)(=O)C=CC(N)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-2-12(10,11)4-3-5(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)
InChIKeyAIGJGOQBWDFVAE-UHFFFAOYSA-N
MW193.22 g/mol
LogP-0.65
Rot. Bonds4

About 2-amino-4-ethylsulfonylbut-3-enoic acid

2-amino-4-ethylsulfonylbut-3-enoic acid (PubChem CID 90872903) has the molecular formula C6H11NO4S and a molecular weight of 193.22 g/mol. Its IUPAC name is 2-amino-4-ethylsulfonylbut-3-enoic acid.

Molecular Properties

Compound Name2-amino-4-ethylsulfonylbut-3-enoic acid
PubChem CID90872903
Molecular FormulaC6H11NO4S
Molecular Weight193.22 g/mol
Exact Mass193.04
IUPAC Name2-amino-4-ethylsulfonylbut-3-enoic acid
SMILESCCS(=O)(=O)C=CC(N)C(=O)O
InChIInChI=1S/C6H11NO4S/c1-2-12(10,11)4-3-5(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9)
InChIKeyAIGJGOQBWDFVAE-UHFFFAOYSA-N
XLogP-0.65
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.22
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-ethylsulfonylbut-3-enoic acid?
The IUPAC name of 2-amino-4-ethylsulfonylbut-3-enoic acid (CID 90872903) is 2-amino-4-ethylsulfonylbut-3-enoic acid.
What is the SMILES notation for 2-amino-4-ethylsulfonylbut-3-enoic acid?
The canonical SMILES for 2-amino-4-ethylsulfonylbut-3-enoic acid is CCS(=O)(=O)C=CC(N)C(=O)O.
What is the InChIKey of 2-amino-4-ethylsulfonylbut-3-enoic acid?
The InChIKey is AIGJGOQBWDFVAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO4S/c1-2-12(10,11)4-3-5(7)6(8)9/h3-5H,2,7H2,1H3,(H,8,9).
What are the key properties of 2-amino-4-ethylsulfonylbut-3-enoic acid?
2-amino-4-ethylsulfonylbut-3-enoic acid has a molecular weight of 193.22 g/mol, XLogP of -0.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-ethylsulfonylbut-3-enoic acid is sourced from PubChem (CID 90872903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).