3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid

C6H13NO6S2 — CID 82839913

IUPAC3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H13NO6S2/c1-7(4-3-6(8)9)15(12,13)5-14(2,10)11/h3-5H2,1-2H3,(H,8,9)
InChIKeyFFEQOAJNKMUKOZ-UHFFFAOYSA-N
MW259.30 g/mol
LogP-1.28
Rot. Bonds6

About 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid

3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid (PubChem CID 82839913) has the molecular formula C6H13NO6S2 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid
PubChem CID82839913
Molecular FormulaC6H13NO6S2
Molecular Weight259.30 g/mol
Exact Mass259.02
IUPAC Name3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid
SMILESCN(CCC(=O)O)S(=O)(=O)CS(C)(=O)=O
InChIInChI=1S/C6H13NO6S2/c1-7(4-3-6(8)9)15(12,13)5-14(2,10)11/h3-5H2,1-2H3,(H,8,9)
InChIKeyFFEQOAJNKMUKOZ-UHFFFAOYSA-N
XLogP-1.28
TPSA108.82 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 5-1.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(N-methylmethanesulfonamido)propanoic acid
CID 39237378
3-[Difluoromethylsulfonyl(methyl)amino]propanoic acid
CID 60989446
3-[2-Carboxyethyl(methylsulfonyl)amino]propanoic acid
CID 58835758
3-[Bis(methylsulfonyl)amino]propanoic acid
CID 87416675
3-[Ethylsulfonyl(methyl)amino]propanoic acid
CID 39239432
3-[Ethyl(methylsulfonyl)amino]propanoic acid
CID 39239435
3-[Methyl(propylsulfonyl)amino]propanoic acid
CID 39242290
3-[Ethyl(ethylsulfonyl)amino]propanoic acid
CID 39242292
3-[Methyl(propan-2-ylsulfonyl)amino]propanoic acid
CID 54541940
3-[Methylsulfonyl(propan-2-yl)amino]propanoic acid
CID 60828665
2-Methyl-3-[methyl(methylsulfonyl)amino]propanoic acid
CID 61599288
3-[Ethyl(methylsulfonyl)amino]-2-methylpropanoic acid
CID 62828099

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid?
The IUPAC name of 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid (CID 82839913) is 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid.
What is the SMILES notation for 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid?
The canonical SMILES for 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid is CN(CCC(=O)O)S(=O)(=O)CS(C)(=O)=O.
What is the InChIKey of 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid?
The InChIKey is FFEQOAJNKMUKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO6S2/c1-7(4-3-6(8)9)15(12,13)5-14(2,10)11/h3-5H2,1-2H3,(H,8,9).
What are the key properties of 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid?
3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid has a molecular weight of 259.30 g/mol, XLogP of -1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(methylsulfonylmethylsulfonyl)amino]propanoic acid is sourced from PubChem (CID 82839913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).