4-amino-2-ethylsulfonylbutanoic acid

C6H13NO4S — CID 64694447

IUPAC4-amino-2-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)C(CCN)C(=O)O
InChIInChI=1S/C6H13NO4S/c1-2-12(10,11)5(3-4-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
InChIKeyWBKXVBVLBFLUNY-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.78
Rot. Bonds5

About 4-amino-2-ethylsulfonylbutanoic acid

4-amino-2-ethylsulfonylbutanoic acid (PubChem CID 64694447) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 4-amino-2-ethylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-amino-2-ethylsulfonylbutanoic acid
PubChem CID64694447
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name4-amino-2-ethylsulfonylbutanoic acid
SMILESCCS(=O)(=O)C(CCN)C(=O)O
InChIInChI=1S/C6H13NO4S/c1-2-12(10,11)5(3-4-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
InChIKeyWBKXVBVLBFLUNY-UHFFFAOYSA-N
XLogP-0.78
TPSA97.46 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 ≤ 5-0.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-methylsulfonylbutanoic acid
CID 64693404
4-amino-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfonylbutanoic acid
CID 114236357
4-amino-2-methylsulfonylbutanamide
CID 57014350
4-amino-2-(2-methylphenyl)sulfonylbutanoic acid
CID 64693402
2-sulfamoylbutanoic acid
CID 21241990
3-ethylsulfonyl-4,4,4-trifluorobutan-1-amine
CID 64696760
3-amino-2-pentylsulfonylpropanoic acid
CID 107767249
4-amino-2-methylbutanoic acid
CID 3759025
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
methyl 2-ethylsulfonylbutanoate
CID 117037767
2-chloro-2-ethylsulfonylacetic acid
CID 88794676
2-chlorosulfonylbutanoic acid
CID 21454133

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-ethylsulfonylbutanoic acid?
The IUPAC name of 4-amino-2-ethylsulfonylbutanoic acid (CID 64694447) is 4-amino-2-ethylsulfonylbutanoic acid.
What is the SMILES notation for 4-amino-2-ethylsulfonylbutanoic acid?
The canonical SMILES for 4-amino-2-ethylsulfonylbutanoic acid is CCS(=O)(=O)C(CCN)C(=O)O.
What is the InChIKey of 4-amino-2-ethylsulfonylbutanoic acid?
The InChIKey is WBKXVBVLBFLUNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-2-12(10,11)5(3-4-7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9).
What are the key properties of 4-amino-2-ethylsulfonylbutanoic acid?
4-amino-2-ethylsulfonylbutanoic acid has a molecular weight of 195.24 g/mol, XLogP of -0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-ethylsulfonylbutanoic acid is sourced from PubChem (CID 64694447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).