2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid

C8H9N5O7S — CID 88511236

IUPAC2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid
SMILESCOc1nc(NC(=O)N=S(=O)=O)nc(OC(C)C(=O)O)n1
InChIInChI=1S/C8H9N5O7S/c1-3(4(14)15)20-8-11-5(10-7(12-8)19-2)9-6(16)13-21(17)18/h3H,1-2H3,(H,14,15)(H,9,10,11,12,16)
InChIKeyAWFUUARENJBLBS-UHFFFAOYSA-N
MW319.26 g/mol
LogP-0.67
Rot. Bonds5

About 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid

2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid (PubChem CID 88511236) has the molecular formula C8H9N5O7S and a molecular weight of 319.26 g/mol. Its IUPAC name is 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid
PubChem CID88511236
Molecular FormulaC8H9N5O7S
Molecular Weight319.26 g/mol
Exact Mass319.02
IUPAC Name2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid
SMILESCOc1nc(NC(=O)N=S(=O)=O)nc(OC(C)C(=O)O)n1
InChIInChI=1S/C8H9N5O7S/c1-3(4(14)15)20-8-11-5(10-7(12-8)19-2)9-6(16)13-21(17)18/h3H,1-2H3,(H,14,15)(H,9,10,11,12,16)
InChIKeyAWFUUARENJBLBS-UHFFFAOYSA-N
XLogP-0.67
TPSA170.03 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.26
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid?
The IUPAC name of 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid (CID 88511236) is 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid is COc1nc(NC(=O)N=S(=O)=O)nc(OC(C)C(=O)O)n1.
What is the InChIKey of 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid?
The InChIKey is AWFUUARENJBLBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N5O7S/c1-3(4(14)15)20-8-11-5(10-7(12-8)19-2)9-6(16)13-21(17)18/h3H,1-2H3,(H,14,15)(H,9,10,11,12,16).
What are the key properties of 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid?
2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid has a molecular weight of 319.26 g/mol, XLogP of -0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methoxy-6-(sulfonylcarbamoylamino)-1,3,5-triazin-2-yl]oxy]propanoic acid is sourced from PubChem (CID 88511236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).