3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid

C15H19N7O6S — CID 56676517

IUPAC3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESNS(=O)(=O)c1ccc(Nc2nc(NCCC(=O)O)nc(NCCC(=O)O)n2)cc1
InChIInChI=1S/C15H19N7O6S/c16-29(27,28)10-3-1-9(2-4-10)19-15-21-13(17-7-5-11(23)24)20-14(22-15)18-8-6-12(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)(H2,16,27,28)(H3,17,18,19,20,21,22)
InChIKeyXJZRUGDMZXEYRK-UHFFFAOYSA-N
MW425.43 g/mol
LogP0.04
Rot. Bonds11

About 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid

3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (PubChem CID 56676517) has the molecular formula C15H19N7O6S and a molecular weight of 425.43 g/mol. Its IUPAC name is 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
PubChem CID56676517
Molecular FormulaC15H19N7O6S
Molecular Weight425.43 g/mol
Exact Mass425.11
IUPAC Name3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
SMILESNS(=O)(=O)c1ccc(Nc2nc(NCCC(=O)O)nc(NCCC(=O)O)n2)cc1
InChIInChI=1S/C15H19N7O6S/c16-29(27,28)10-3-1-9(2-4-10)19-15-21-13(17-7-5-11(23)24)20-14(22-15)18-8-6-12(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)(H2,16,27,28)(H3,17,18,19,20,21,22)
InChIKeyXJZRUGDMZXEYRK-UHFFFAOYSA-N
XLogP0.04
TPSA209.52 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.43
LogP ≤ 50.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid with MolForge

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Related Compounds

4-({4-Chloro-6-[(2-Hydroxyethyl)amino]-1,3,5-Triazin-2-Yl}amino)benzenesulfonamide
CID 51035422
4-(4,6-Diethoxy-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395202
Methyl N-{4-Chloro-6-[(4-Sulfamoylphenyl)amino]-1,3,5-Triazin-2-Yl}glycinate
CID 51035423
2-[[4-Chloro-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid
CID 56676518
4-(4,6-Dimethoxy-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395107
4-[(4,6-Diamino-1,3,5-triazin-2-yl)amino]benzenesulfonamide
CID 73894059
4-(4,6-Bis-dimethylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 11688636
4-(4,6-Bis-methylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44395149
4-(4,6-Bis-propylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399335
4-(4,6-Bis-isopropylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399371
4-(4,6-Bis-butylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399437
4-(4,6-Bis-diethylamino-[1,3,5]triazin-2-ylamino)-benzenesulfonamide
CID 44399499

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid (CID 56676517) is 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is NS(=O)(=O)c1ccc(Nc2nc(NCCC(=O)O)nc(NCCC(=O)O)n2)cc1.
What is the InChIKey of 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
The InChIKey is XJZRUGDMZXEYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N7O6S/c16-29(27,28)10-3-1-9(2-4-10)19-15-21-13(17-7-5-11(23)24)20-14(22-15)18-8-6-12(25)26/h1-4H,5-8H2,(H,23,24)(H,25,26)(H2,16,27,28)(H3,17,18,19,20,21,22).
What are the key properties of 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid?
3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid has a molecular weight of 425.43 g/mol, XLogP of 0.04, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-carboxyethylamino)-6-(4-sulfamoylanilino)-1,3,5-triazin-2-yl]amino]propanoic acid is sourced from PubChem (CID 56676517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).