2-(methylsulfonylmethylsulfonylamino)butanoic acid

C6H13NO6S2 — CID 82840487

IUPAC2-(methylsulfonylmethylsulfonylamino)butanoic acid
SMILESCCC(NS(=O)(=O)CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H13NO6S2/c1-3-5(6(8)9)7-15(12,13)4-14(2,10)11/h5,7H,3-4H2,1-2H3,(H,8,9)
InChIKeyZXYFHCYSYRLUDE-UHFFFAOYSA-N
MW259.31 g/mol
LogP-1.23
Rot. Bonds6

About 2-(methylsulfonylmethylsulfonylamino)butanoic acid

2-(methylsulfonylmethylsulfonylamino)butanoic acid (PubChem CID 82840487) has the molecular formula C6H13NO6S2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-(methylsulfonylmethylsulfonylamino)butanoic acid.

Molecular Properties

Compound Name2-(methylsulfonylmethylsulfonylamino)butanoic acid
PubChem CID82840487
Molecular FormulaC6H13NO6S2
Molecular Weight259.31 g/mol
Exact Mass259.02
IUPAC Name2-(methylsulfonylmethylsulfonylamino)butanoic acid
SMILESCCC(NS(=O)(=O)CS(C)(=O)=O)C(=O)O
InChIInChI=1S/C6H13NO6S2/c1-3-5(6(8)9)7-15(12,13)4-14(2,10)11/h5,7H,3-4H2,1-2H3,(H,8,9)
InChIKeyZXYFHCYSYRLUDE-UHFFFAOYSA-N
XLogP-1.23
TPSA117.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 5-1.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Methionine Sulfone
CID 445282
Butanoic acid, 2-amino-4-(methylsulfonyl)-
CID 69961
2-Methanesulfonamidopropanoic acid
CID 13443844
2-Ethanesulfonamido-4-(methylsulfanyl)butanoic acid
CID 4961765
(2S)-2-methanesulfonamido-3-methylbutanoic acid
CID 10921435
Methionine sulfone, D-
CID 6997234
N-(Methylsulfonyl)-L-alanine
CID 7446978
Methanesulfonylmethionine
CID 29893389
(R)-2-Amino-2-carboxyethylmethanethiosulfonate
CID 40418801
Sulfomethionine
CID 129788007
2-Amino-4-(methylsulfamoyl)butanoic acid
CID 312381
(2S)-2-(sulfinoamino)-4-sulfobutanoic acid
CID 91505787

Frequently Asked Questions

What is the IUPAC name of 2-(methylsulfonylmethylsulfonylamino)butanoic acid?
The IUPAC name of 2-(methylsulfonylmethylsulfonylamino)butanoic acid (CID 82840487) is 2-(methylsulfonylmethylsulfonylamino)butanoic acid.
What is the SMILES notation for 2-(methylsulfonylmethylsulfonylamino)butanoic acid?
The canonical SMILES for 2-(methylsulfonylmethylsulfonylamino)butanoic acid is CCC(NS(=O)(=O)CS(C)(=O)=O)C(=O)O.
What is the InChIKey of 2-(methylsulfonylmethylsulfonylamino)butanoic acid?
The InChIKey is ZXYFHCYSYRLUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S2/c1-3-5(6(8)9)7-15(12,13)4-14(2,10)11/h5,7H,3-4H2,1-2H3,(H,8,9).
What are the key properties of 2-(methylsulfonylmethylsulfonylamino)butanoic acid?
2-(methylsulfonylmethylsulfonylamino)butanoic acid has a molecular weight of 259.31 g/mol, XLogP of -1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methylsulfonylmethylsulfonylamino)butanoic acid is sourced from PubChem (CID 82840487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).