4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid

C10H19NO6S — CID 54952163

IUPAC4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)CCCS(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C10H19NO6S/c1-11(7-3-5-9(12)13)18(15,16)8-4-6-10(14)17-2/h3-8H2,1-2H3,(H,12,13)
InChIKeyIKKUJNHVFULOOO-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.07
Rot. Bonds9

About 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid

4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid (PubChem CID 54952163) has the molecular formula C10H19NO6S and a molecular weight of 281.33 g/mol. Its IUPAC name is 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid
PubChem CID54952163
Molecular FormulaC10H19NO6S
Molecular Weight281.33 g/mol
Exact Mass281.09
IUPAC Name4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)CCCS(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C10H19NO6S/c1-11(7-3-5-9(12)13)18(15,16)8-4-6-10(14)17-2/h3-8H2,1-2H3,(H,12,13)
InChIKeyIKKUJNHVFULOOO-UHFFFAOYSA-N
XLogP0.07
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.07
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
Methyl 4-[methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoate
CID 83060001
4-[Methyl(4,4,4-trifluorobutylsulfonyl)amino]butanoic acid
CID 83068099
(4-Ethoxy-4-oxo-2-sulfobutyl)-trimethylazanium
CID 13800336
4-(Dipropylsulfamoyl)butanoic acid
CID 28513702
3-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 28773925
4-[Methyl(methylsulfonyl)amino]butanoic acid
CID 39239437
4-[Ethylsulfonyl(methyl)amino]butanoic acid
CID 39242294
Methyl 4-(1,1-dioxo-1,2-thiazolidin-2-yl)butanoate
CID 43620009
3-((3-Carboxypropyl)dimethylammonio)propane-1-sulfonate
CID 56969966
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
2-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 61454716

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid (CID 54952163) is 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid is COC(=O)CCCS(=O)(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is IKKUJNHVFULOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO6S/c1-11(7-3-5-9(12)13)18(15,16)8-4-6-10(14)17-2/h3-8H2,1-2H3,(H,12,13).
What are the key properties of 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid?
4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 281.33 g/mol, XLogP of 0.07, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methoxy-4-oxobutyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 54952163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).