2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid

C16H19N5O8S — CID 70570711

IUPAC2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)NC1N=CN(C)C(OC(C)C(=O)O)=N1
InChIInChI=1S/C16H19N5O8S/c1-9(12(22)23)29-16-19-14(17-8-21(16)2)18-15(25)20-30(26,27)11-7-5-4-6-10(11)13(24)28-3/h4-9,14H,1-3H3,(H,22,23)(H2,18,20,25)
InChIKeyQXJLNTLXJFLKDR-UHFFFAOYSA-N
MW441.42 g/mol
LogP-0.44
Rot. Bonds6

About 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid

2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid (PubChem CID 70570711) has the molecular formula C16H19N5O8S and a molecular weight of 441.42 g/mol. Its IUPAC name is 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid
PubChem CID70570711
Molecular FormulaC16H19N5O8S
Molecular Weight441.42 g/mol
Exact Mass441.10
IUPAC Name2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid
SMILESCOC(=O)c1ccccc1S(=O)(=O)NC(=O)NC1N=CN(C)C(OC(C)C(=O)O)=N1
InChIInChI=1S/C16H19N5O8S/c1-9(12(22)23)29-16-19-14(17-8-21(16)2)18-15(25)20-30(26,27)11-7-5-4-6-10(11)13(24)28-3/h4-9,14H,1-3H3,(H,22,23)(H2,18,20,25)
InChIKeyQXJLNTLXJFLKDR-UHFFFAOYSA-N
XLogP-0.44
TPSA176.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.42
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid?
The IUPAC name of 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid (CID 70570711) is 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid is COC(=O)c1ccccc1S(=O)(=O)NC(=O)NC1N=CN(C)C(OC(C)C(=O)O)=N1.
What is the InChIKey of 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid?
The InChIKey is QXJLNTLXJFLKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O8S/c1-9(12(22)23)29-16-19-14(17-8-21(16)2)18-15(25)20-30(26,27)11-7-5-4-6-10(11)13(24)28-3/h4-9,14H,1-3H3,(H,22,23)(H2,18,20,25).
What are the key properties of 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid?
2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid has a molecular weight of 441.42 g/mol, XLogP of -0.44, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-methoxycarbonylphenyl)sulfonylcarbamoylamino]-5-methyl-2H-1,3,5-triazin-4-yl]oxy]propanoic acid is sourced from PubChem (CID 70570711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).