4-amino-4-methylsulfonylbutanoic acid

C5H11NO4S — CID 57211360

IUPAC4-amino-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(N)CCC(=O)O
InChIInChI=1S/C5H11NO4S/c1-11(9,10)4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyUGYCCZXIHOKALY-UHFFFAOYSA-N
MW181.21 g/mol
LogP-0.82
Rot. Bonds4

About 4-amino-4-methylsulfonylbutanoic acid

4-amino-4-methylsulfonylbutanoic acid (PubChem CID 57211360) has the molecular formula C5H11NO4S and a molecular weight of 181.21 g/mol. Its IUPAC name is 4-amino-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name4-amino-4-methylsulfonylbutanoic acid
PubChem CID57211360
Molecular FormulaC5H11NO4S
Molecular Weight181.21 g/mol
Exact Mass181.04
IUPAC Name4-amino-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)C(N)CCC(=O)O
InChIInChI=1S/C5H11NO4S/c1-11(9,10)4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8)
InChIKeyUGYCCZXIHOKALY-UHFFFAOYSA-N
XLogP-0.82
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.21
LogP ≤ 5-0.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(Butane-1-sulfonamido)butanoic acid
CID 16768947
4-Amino-2-sulfobutanoic acid
CID 20561413
4-Amino-3-sulfobutanoic acid
CID 20561417
(4R)-4-amino-4-methylsulfanylbutanoic acid
CID 57073835
4-(Propan-2-ylsulfonylamino)butanoic acid
CID 60858637
4-Amino-2-methylsulfonylbutanoic acid
CID 64693404
4-Amino-4-methylsulfanylbutanoic acid
CID 76475674
4-(3-Methylbutylsulfonylamino)-4-methylsulfonylbutanoic acid
CID 87783307
4-Amino-4-sulfobutanoic acid
CID 87843037
4-Amino-3-methyl-2-propan-2-ylsulfonylbutanoic acid
CID 88416535
(4R)-4-amino-4-methylsulfinylbutanoic acid
CID 90790707
3-Amino-3-methylsulfonylpropanoic acid
CID 117037439

Frequently Asked Questions

What is the IUPAC name of 4-amino-4-methylsulfonylbutanoic acid?
The IUPAC name of 4-amino-4-methylsulfonylbutanoic acid (CID 57211360) is 4-amino-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 4-amino-4-methylsulfonylbutanoic acid?
The canonical SMILES for 4-amino-4-methylsulfonylbutanoic acid is CS(=O)(=O)C(N)CCC(=O)O.
What is the InChIKey of 4-amino-4-methylsulfonylbutanoic acid?
The InChIKey is UGYCCZXIHOKALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4S/c1-11(9,10)4(6)2-3-5(7)8/h4H,2-3,6H2,1H3,(H,7,8).
What are the key properties of 4-amino-4-methylsulfonylbutanoic acid?
4-amino-4-methylsulfonylbutanoic acid has a molecular weight of 181.21 g/mol, XLogP of -0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 57211360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).