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

C12H15N3O9 — CID 59772069

IUPAC2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid
SMILESCC(Oc1nc(OC(C)C(=O)O)nc(OC(C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C12H15N3O9/c1-4(7(16)17)22-10-13-11(23-5(2)8(18)19)15-12(14-10)24-6(3)9(20)21/h4-6H,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyAXJNMEZHEMRFIF-UHFFFAOYSA-N
MW345.26 g/mol
LogP-0.57
Rot. Bonds9

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

2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid (PubChem CID 59772069) has the molecular formula C12H15N3O9 and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid.

Molecular Properties

Compound Name2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid
PubChem CID59772069
Molecular FormulaC12H15N3O9
Molecular Weight345.26 g/mol
Exact Mass345.08
IUPAC Name2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid
SMILESCC(Oc1nc(OC(C)C(=O)O)nc(OC(C)C(=O)O)n1)C(=O)O
InChIInChI=1S/C12H15N3O9/c1-4(7(16)17)22-10-13-11(23-5(2)8(18)19)15-12(14-10)24-6(3)9(20)21/h4-6H,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyAXJNMEZHEMRFIF-UHFFFAOYSA-N
XLogP-0.57
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid?
The IUPAC name of 2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid (CID 59772069) is 2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid.
What is the SMILES notation for 2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid?
The canonical SMILES for 2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid is CC(Oc1nc(OC(C)C(=O)O)nc(OC(C)C(=O)O)n1)C(=O)O.
What is the InChIKey of 2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid?
The InChIKey is AXJNMEZHEMRFIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O9/c1-4(7(16)17)22-10-13-11(23-5(2)8(18)19)15-12(14-10)24-6(3)9(20)21/h4-6H,1-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid?
2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid has a molecular weight of 345.26 g/mol, XLogP of -0.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4,6-bis(1-carboxyethoxy)-1,3,5-triazin-2-yl]oxy]propanoic acid is sourced from PubChem (CID 59772069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).