3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid

C8H18N2O6S — CID 79548328

IUPAC3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid
SMILESCOC(CNS(=O)(=O)N(C)CCC(=O)O)OC
InChIInChI=1S/C8H18N2O6S/c1-10(5-4-7(11)12)17(13,14)9-6-8(15-2)16-3/h8-9H,4-6H2,1-3H3,(H,11,12)
InChIKeySYXDXRRSBRKRKC-UHFFFAOYSA-N
MW270.31 g/mol
LogP-1.15
Rot. Bonds9

About 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid

3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid (PubChem CID 79548328) has the molecular formula C8H18N2O6S and a molecular weight of 270.31 g/mol. Its IUPAC name is 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid
PubChem CID79548328
Molecular FormulaC8H18N2O6S
Molecular Weight270.31 g/mol
Exact Mass270.09
IUPAC Name3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid
SMILESCOC(CNS(=O)(=O)N(C)CCC(=O)O)OC
InChIInChI=1S/C8H18N2O6S/c1-10(5-4-7(11)12)17(13,14)9-6-8(15-2)16-3/h8-9H,4-6H2,1-3H3,(H,11,12)
InChIKeySYXDXRRSBRKRKC-UHFFFAOYSA-N
XLogP-1.15
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.31
LogP ≤ 5-1.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid?
The IUPAC name of 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid (CID 79548328) is 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid.
What is the SMILES notation for 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid?
The canonical SMILES for 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid is COC(CNS(=O)(=O)N(C)CCC(=O)O)OC.
What is the InChIKey of 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid?
The InChIKey is SYXDXRRSBRKRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O6S/c1-10(5-4-7(11)12)17(13,14)9-6-8(15-2)16-3/h8-9H,4-6H2,1-3H3,(H,11,12).
What are the key properties of 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid?
3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid has a molecular weight of 270.31 g/mol, XLogP of -1.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid is sourced from PubChem (CID 79548328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).