3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid

C7H17N3O6S2 — CID 114174999

IUPAC3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid
SMILESCNS(=O)(=O)CCNS(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C7H17N3O6S2/c1-8-17(13,14)6-4-9-18(15,16)10(2)5-3-7(11)12/h8-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyIKLLMBVYJFGICP-UHFFFAOYSA-N
MW303.36 g/mol
LogP-2.22
Rot. Bonds9

About 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid

3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid (PubChem CID 114174999) has the molecular formula C7H17N3O6S2 and a molecular weight of 303.36 g/mol. Its IUPAC name is 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid
PubChem CID114174999
Molecular FormulaC7H17N3O6S2
Molecular Weight303.36 g/mol
Exact Mass303.06
IUPAC Name3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid
SMILESCNS(=O)(=O)CCNS(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C7H17N3O6S2/c1-8-17(13,14)6-4-9-18(15,16)10(2)5-3-7(11)12/h8-9H,3-6H2,1-2H3,(H,11,12)
InChIKeyIKLLMBVYJFGICP-UHFFFAOYSA-N
XLogP-2.22
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 5-2.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid
CID 83115936
4-[[butyl(methyl)sulfamoyl]amino]butanoic acid
CID 43361166
3-[(3-hydroxy-2,2-dimethylpropyl)sulfamoyl-methylamino]propanoic acid
CID 115358309
3-[2,2-dimethoxyethylsulfamoyl(methyl)amino]propanoic acid
CID 79548328
3-[methyl(2,3,3-trimethylbutylsulfamoyl)amino]propanoic acid
CID 83142369
3-[2-methoxypropylsulfamoyl(methyl)amino]propanoic acid
CID 102695739
3-[[2-(2-methoxyethylamino)-2-oxoethyl]sulfamoyl-methylamino]propanoic acid
CID 113405032
3-[methyl(thian-2-ylmethylsulfamoyl)amino]propanoic acid
CID 80600839
5-(dimethylsulfamoylamino)pentanoic acid
CID 62034311
methyl 3-[4-hydroxybutylsulfamoyl(methyl)amino]propanoate
CID 106840462
3-[2-[ethyl(methyl)amino]ethylsulfamoyl]propanoic acid
CID 62641953
3-[ethoxycarbonylsulfamoyl(methyl)amino]propanoic acid
CID 114462274

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid (CID 114174999) is 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid is CNS(=O)(=O)CCNS(=O)(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid?
The InChIKey is IKLLMBVYJFGICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17N3O6S2/c1-8-17(13,14)6-4-9-18(15,16)10(2)5-3-7(11)12/h8-9H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid?
3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid has a molecular weight of 303.36 g/mol, XLogP of -2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[2-(methylsulfamoyl)ethylsulfamoyl]amino]propanoic acid is sourced from PubChem (CID 114174999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).