4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid

C8H15NO6S — CID 61357974

IUPAC4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)CS(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C8H15NO6S/c1-9(5-3-4-7(10)11)16(13,14)6-8(12)15-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyMJXFZJGRSRKJJI-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.71
Rot. Bonds7

About 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid

4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid (PubChem CID 61357974) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid.

Molecular Properties

Compound Name4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid
PubChem CID61357974
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid
SMILESCOC(=O)CS(=O)(=O)N(C)CCCC(=O)O
InChIInChI=1S/C8H15NO6S/c1-9(5-3-4-7(10)11)16(13,14)6-8(12)15-2/h3-6H2,1-2H3,(H,10,11)
InChIKeyMJXFZJGRSRKJJI-UHFFFAOYSA-N
XLogP-0.71
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.28
LogP ≤ 5-0.71
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
2-Isothiazolidinebutanoic acid, 1,1-dioxide
CID 24688850
4-(Dipropylsulfamoyl)butanoic acid
CID 28513702
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
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid?
The IUPAC name of 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid (CID 61357974) is 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid.
What is the SMILES notation for 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid?
The canonical SMILES for 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid is COC(=O)CS(=O)(=O)N(C)CCCC(=O)O.
What is the InChIKey of 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid?
The InChIKey is MJXFZJGRSRKJJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-9(5-3-4-7(10)11)16(13,14)6-8(12)15-2/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid?
4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid has a molecular weight of 253.28 g/mol, XLogP of -0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methoxy-2-oxoethyl)sulfonyl-methylamino]butanoic acid is sourced from PubChem (CID 61357974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).