3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid

C9H20N4O5S — CID 83115936

IUPAC3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid
SMILESCN(C)C(=O)NCCNS(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H20N4O5S/c1-12(2)9(16)10-5-6-11-19(17,18)13(3)7-4-8(14)15/h11H,4-7H2,1-3H3,(H,10,16)(H,14,15)
InChIKeyCYTRVNRGUAYVAU-UHFFFAOYSA-N
MW296.35 g/mol
LogP-1.50
Rot. Bonds8

About 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid

3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid (PubChem CID 83115936) has the molecular formula C9H20N4O5S and a molecular weight of 296.35 g/mol. Its IUPAC name is 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid
PubChem CID83115936
Molecular FormulaC9H20N4O5S
Molecular Weight296.35 g/mol
Exact Mass296.12
IUPAC Name3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid
SMILESCN(C)C(=O)NCCNS(=O)(=O)N(C)CCC(=O)O
InChIInChI=1S/C9H20N4O5S/c1-12(2)9(16)10-5-6-11-19(17,18)13(3)7-4-8(14)15/h11H,4-7H2,1-3H3,(H,10,16)(H,14,15)
InChIKeyCYTRVNRGUAYVAU-UHFFFAOYSA-N
XLogP-1.50
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 5-1.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid?
The IUPAC name of 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid (CID 83115936) is 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid.
What is the SMILES notation for 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid?
The canonical SMILES for 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid is CN(C)C(=O)NCCNS(=O)(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid?
The InChIKey is CYTRVNRGUAYVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N4O5S/c1-12(2)9(16)10-5-6-11-19(17,18)13(3)7-4-8(14)15/h11H,4-7H2,1-3H3,(H,10,16)(H,14,15).
What are the key properties of 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid?
3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid has a molecular weight of 296.35 g/mol, XLogP of -1.50, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(dimethylcarbamoylamino)ethylsulfamoyl-methylamino]propanoic acid is sourced from PubChem (CID 83115936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).