2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid

C8H15NO6S — CID 60951727

IUPAC2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid
SMILESCOC(=O)CCCN(C)S(=O)(=O)CC(=O)O
InChIInChI=1S/C8H15NO6S/c1-9(5-3-4-8(12)15-2)16(13,14)6-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyYKAQHRSPESJHTB-UHFFFAOYSA-N
MW253.28 g/mol
LogP-0.71
Rot. Bonds7

About 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid

2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid (PubChem CID 60951727) has the molecular formula C8H15NO6S and a molecular weight of 253.28 g/mol. Its IUPAC name is 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid.

Molecular Properties

Compound Name2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid
PubChem CID60951727
Molecular FormulaC8H15NO6S
Molecular Weight253.28 g/mol
Exact Mass253.06
IUPAC Name2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid
SMILESCOC(=O)CCCN(C)S(=O)(=O)CC(=O)O
InChIInChI=1S/C8H15NO6S/c1-9(5-3-4-8(12)15-2)16(13,14)6-7(10)11/h3-6H2,1-2H3,(H,10,11)
InChIKeyYKAQHRSPESJHTB-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
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
(4-Butoxy-4-oxobutyl)-dimethyl-(2-sulfoethyl)azanium
CID 89434828
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
(4-Butoxy-4-oxobutyl)-dimethyl-(3-sulfopropyl)azanium
CID 89434909

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid?
The IUPAC name of 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid (CID 60951727) is 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid.
What is the SMILES notation for 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid?
The canonical SMILES for 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid is COC(=O)CCCN(C)S(=O)(=O)CC(=O)O.
What is the InChIKey of 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid?
The InChIKey is YKAQHRSPESJHTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO6S/c1-9(5-3-4-8(12)15-2)16(13,14)6-7(10)11/h3-6H2,1-2H3,(H,10,11).
What are the key properties of 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid?
2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic 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 2-[(4-methoxy-4-oxobutyl)-methylsulfamoyl]acetic acid is sourced from PubChem (CID 60951727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).