4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid

C8H17NO6S2 — CID 63244952

IUPAC4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H17NO6S2/c1-9(5-3-4-8(10)11)17(14,15)7-6-16(2,12)13/h3-7H2,1-2H3,(H,10,11)
InChIKeyDODRPQRZORVTRS-UHFFFAOYSA-N
MW287.36 g/mol
LogP-0.84
Rot. Bonds8

About 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid

4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid (PubChem CID 63244952) has the molecular formula C8H17NO6S2 and a molecular weight of 287.36 g/mol. Its IUPAC name is 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid
PubChem CID63244952
Molecular FormulaC8H17NO6S2
Molecular Weight287.36 g/mol
Exact Mass287.05
IUPAC Name4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid
SMILESCN(CCCC(=O)O)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C8H17NO6S2/c1-9(5-3-4-8(10)11)17(14,15)7-6-16(2,12)13/h3-7H2,1-2H3,(H,10,11)
InChIKeyDODRPQRZORVTRS-UHFFFAOYSA-N
XLogP-0.84
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 5-0.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-Methyl-1,1-dioxo-1,2-thiazolidine-5-carboxylic acid
CID 121582537
4-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83068099
4-(Dipropylsulfamoyl)butanoic acid
CID 28513702
4-[Ethylsulfonyl(methyl)amino]butanoic acid
CID 39242294
3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
2-[3-Carboxypropyl(dimethyl)azaniumyl]ethanesulfonate
CID 140741616
4-[Bis(3-sulfopropyl)amino]butanoic acid
CID 162697358
3-[3-Carboxypropyl-bis(3-sulfopropyl)azaniumyl]propane-1-sulfonate
CID 162697380
Levocarnitine Impurity 7
CID 13800331
(3-Carboxy-2-sulfopropyl)-trimethylazanium
CID 13800332

Frequently Asked Questions

What is the IUPAC name of 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid?
The IUPAC name of 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid (CID 63244952) is 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid?
The canonical SMILES for 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid is CN(CCCC(=O)O)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid?
The InChIKey is DODRPQRZORVTRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO6S2/c1-9(5-3-4-8(10)11)17(14,15)7-6-16(2,12)13/h3-7H2,1-2H3,(H,10,11).
What are the key properties of 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid?
4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid has a molecular weight of 287.36 g/mol, XLogP of -0.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl(2-methylsulfonylethylsulfonyl)amino]butanoic acid is sourced from PubChem (CID 63244952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).