2-(ethylsulfonylamino)-3-hydroxybutanoic acid

C6H13NO5S — CID 16776843

IUPAC2-(ethylsulfonylamino)-3-hydroxybutanoic acid
SMILESCCS(=O)(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C6H13NO5S/c1-3-13(11,12)7-5(4(2)8)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10)
InChIKeyBJFVJZBXYPTNDK-UHFFFAOYSA-N
MW211.24 g/mol
LogP-1.24
Rot. Bonds5

About 2-(ethylsulfonylamino)-3-hydroxybutanoic acid

2-(ethylsulfonylamino)-3-hydroxybutanoic acid (PubChem CID 16776843) has the molecular formula C6H13NO5S and a molecular weight of 211.24 g/mol. Its IUPAC name is 2-(ethylsulfonylamino)-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-(ethylsulfonylamino)-3-hydroxybutanoic acid
PubChem CID16776843
Molecular FormulaC6H13NO5S
Molecular Weight211.24 g/mol
Exact Mass211.05
IUPAC Name2-(ethylsulfonylamino)-3-hydroxybutanoic acid
SMILESCCS(=O)(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C6H13NO5S/c1-3-13(11,12)7-5(4(2)8)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10)
InChIKeyBJFVJZBXYPTNDK-UHFFFAOYSA-N
XLogP-1.24
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.24
LogP ≤ 5-1.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3R)-3-hydroxy-2-(2-methylsulfonylethylsulfonylamino)butanoic acid
CID 104935336
(2S,3R)-2-(cyanomethylsulfonylamino)-3-hydroxybutanoic acid
CID 104965161
2-(3,3-dimethylbutylsulfonylamino)-3-hydroxybutanoic acid
CID 104932555
3-hydroxy-2-(4,4,4-trifluorobutylsulfonylamino)butanoic acid
CID 83067949
(2S,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 10891492
(2R,3R)-3-hydroxy-2-(2-phenylethylsulfonylamino)butanoic acid
CID 11748178
(2S,3S)-2-[(2,6-dimethylphenyl)methylsulfonylamino]-3-hydroxybutanoic acid
CID 167770386
(2S,3R)-2-(1-cyanoethylsulfonylamino)-3-hydroxybutanoic acid
CID 104965148
(2S,3R)-2-(cyclopropylsulfonylamino)-3-hydroxybutanoic acid
CID 104935303
(2S,3R)-3-hydroxy-2-(2-pyridin-4-ylethylsulfonylamino)butanoic acid
CID 104965164
(2S,3R)-3-hydroxy-2-[(1-methoxy-1-oxopropan-2-yl)sulfonylamino]butanoic acid
CID 104965150
(2S,3R)-3-hydroxy-2-(pyrrolidin-1-ylsulfonylamino)butanoic acid
CID 28783815

Frequently Asked Questions

What is the IUPAC name of 2-(ethylsulfonylamino)-3-hydroxybutanoic acid?
The IUPAC name of 2-(ethylsulfonylamino)-3-hydroxybutanoic acid (CID 16776843) is 2-(ethylsulfonylamino)-3-hydroxybutanoic acid.
What is the SMILES notation for 2-(ethylsulfonylamino)-3-hydroxybutanoic acid?
The canonical SMILES for 2-(ethylsulfonylamino)-3-hydroxybutanoic acid is CCS(=O)(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-(ethylsulfonylamino)-3-hydroxybutanoic acid?
The InChIKey is BJFVJZBXYPTNDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO5S/c1-3-13(11,12)7-5(4(2)8)6(9)10/h4-5,7-8H,3H2,1-2H3,(H,9,10).
What are the key properties of 2-(ethylsulfonylamino)-3-hydroxybutanoic acid?
2-(ethylsulfonylamino)-3-hydroxybutanoic acid has a molecular weight of 211.24 g/mol, XLogP of -1.24, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylsulfonylamino)-3-hydroxybutanoic acid is sourced from PubChem (CID 16776843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).