3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid

C13H19N3O8 — CID 155066249

IUPAC3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCN1C(=O)N(CCC(=O)OCC2CO2)C(=O)N(CCC(=O)O)C1O
InChIInChI=1S/C13H19N3O8/c1-14-11(20)15(4-2-9(17)18)13(22)16(12(14)21)5-3-10(19)24-7-8-6-23-8/h8,11,20H,2-7H2,1H3,(H,17,18)
InChIKeyBULMYPCTSZYSCJ-UHFFFAOYSA-N
MW345.31 g/mol
LogP-1.14
Rot. Bonds8

About 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid

3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid (PubChem CID 155066249) has the molecular formula C13H19N3O8 and a molecular weight of 345.31 g/mol. Its IUPAC name is 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid
PubChem CID155066249
Molecular FormulaC13H19N3O8
Molecular Weight345.31 g/mol
Exact Mass345.12
IUPAC Name3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCN1C(=O)N(CCC(=O)OCC2CO2)C(=O)N(CCC(=O)O)C1O
InChIInChI=1S/C13H19N3O8/c1-14-11(20)15(4-2-9(17)18)13(22)16(12(14)21)5-3-10(19)24-7-8-6-23-8/h8,11,20H,2-7H2,1H3,(H,17,18)
InChIKeyBULMYPCTSZYSCJ-UHFFFAOYSA-N
XLogP-1.14
TPSA140.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.31
LogP ≤ 5-1.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid?
The IUPAC name of 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid (CID 155066249) is 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid is CN1C(=O)N(CCC(=O)OCC2CO2)C(=O)N(CCC(=O)O)C1O.
What is the InChIKey of 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid?
The InChIKey is BULMYPCTSZYSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O8/c1-14-11(20)15(4-2-9(17)18)13(22)16(12(14)21)5-3-10(19)24-7-8-6-23-8/h8,11,20H,2-7H2,1H3,(H,17,18).
What are the key properties of 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid?
3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid has a molecular weight of 345.31 g/mol, XLogP of -1.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-methyl-5-[3-(oxiran-2-ylmethoxy)-3-oxopropyl]-4,6-dioxo-1,3,5-triazinan-1-yl]propanoic acid is sourced from PubChem (CID 155066249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).