2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid

C7H15NO6S2 — CID 63245003

IUPAC2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H15NO6S2/c1-6(7(9)10)8(2)16(13,14)5-4-15(3,11)12/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyDAROSBRHFRJSPL-UHFFFAOYSA-N
MW273.33 g/mol
LogP-1.23
Rot. Bonds6

About 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid

2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid (PubChem CID 63245003) has the molecular formula C7H15NO6S2 and a molecular weight of 273.33 g/mol. Its IUPAC name is 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid
PubChem CID63245003
Molecular FormulaC7H15NO6S2
Molecular Weight273.33 g/mol
Exact Mass273.03
IUPAC Name2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid
SMILESCC(C(=O)O)N(C)S(=O)(=O)CCS(C)(=O)=O
InChIInChI=1S/C7H15NO6S2/c1-6(7(9)10)8(2)16(13,14)5-4-15(3,11)12/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyDAROSBRHFRJSPL-UHFFFAOYSA-N
XLogP-1.23
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 5-1.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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2-[methyl(2-methylpropylsulfamoyl)amino]propanoic acid
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2-[[1-(cyanomethyl)cyclopropyl]methylsulfonyl-methylamino]propanoic acid
CID 122069025
2-(dimethylamino)propanoic acid;ethanesulfonic acid
CID 90221086
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethylsulfonyl-methylamino]propanoic acid
CID 122068972
2-[methyl-(4-methylsulfonylphenyl)sulfonylamino]propanoic acid
CID 62626412
2-[4-[methyl(2-methylsulfonylethyl)carbamoyl]piperazin-1-yl]propanoic acid
CID 79846116
methyl 2-[methyl(2-methylsulfonylethylsulfonyl)amino]acetate
CID 63242882

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid?
The IUPAC name of 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid (CID 63245003) is 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid is CC(C(=O)O)N(C)S(=O)(=O)CCS(C)(=O)=O.
What is the InChIKey of 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid?
The InChIKey is DAROSBRHFRJSPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO6S2/c1-6(7(9)10)8(2)16(13,14)5-4-15(3,11)12/h6H,4-5H2,1-3H3,(H,9,10).
What are the key properties of 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid?
2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid has a molecular weight of 273.33 g/mol, XLogP of -1.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(2-methylsulfonylethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 63245003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).