3-ethylsulfonyl-2-(methylamino)propanoic acid

C6H13NO4S — CID 83986201

IUPAC3-ethylsulfonyl-2-(methylamino)propanoic acid
SMILESCCS(=O)(=O)CC(NC)C(=O)O
InChIInChI=1S/C6H13NO4S/c1-3-12(10,11)4-5(7-2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)
InChIKeyCVAHLXRLQGLMOF-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.91
Rot. Bonds5

About 3-ethylsulfonyl-2-(methylamino)propanoic acid

3-ethylsulfonyl-2-(methylamino)propanoic acid (PubChem CID 83986201) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 3-ethylsulfonyl-2-(methylamino)propanoic acid.

Molecular Properties

Compound Name3-ethylsulfonyl-2-(methylamino)propanoic acid
PubChem CID83986201
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name3-ethylsulfonyl-2-(methylamino)propanoic acid
SMILESCCS(=O)(=O)CC(NC)C(=O)O
InChIInChI=1S/C6H13NO4S/c1-3-12(10,11)4-5(7-2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9)
InChIKeyCVAHLXRLQGLMOF-UHFFFAOYSA-N
XLogP-0.91
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-2-(methylamino)propanoic acid?
The IUPAC name of 3-ethylsulfonyl-2-(methylamino)propanoic acid (CID 83986201) is 3-ethylsulfonyl-2-(methylamino)propanoic acid.
What is the SMILES notation for 3-ethylsulfonyl-2-(methylamino)propanoic acid?
The canonical SMILES for 3-ethylsulfonyl-2-(methylamino)propanoic acid is CCS(=O)(=O)CC(NC)C(=O)O.
What is the InChIKey of 3-ethylsulfonyl-2-(methylamino)propanoic acid?
The InChIKey is CVAHLXRLQGLMOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-3-12(10,11)4-5(7-2)6(8)9/h5,7H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 3-ethylsulfonyl-2-(methylamino)propanoic acid?
3-ethylsulfonyl-2-(methylamino)propanoic acid has a molecular weight of 195.24 g/mol, XLogP of -0.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-2-(methylamino)propanoic acid is sourced from PubChem (CID 83986201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).