3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid

C13H19N3O7 — CID 140561073

IUPAC3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCCCCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C13H19N3O7/c1-2-3-6-14-11(21)15(7-4-9(17)18)13(23)16(12(14)22)8-5-10(19)20/h2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyNKQCQQPBFFRGLA-UHFFFAOYSA-N
MW329.31 g/mol
LogP-1.08
Rot. Bonds9

About 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid

3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (PubChem CID 140561073) has the molecular formula C13H19N3O7 and a molecular weight of 329.31 g/mol. Its IUPAC name is 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
PubChem CID140561073
Molecular FormulaC13H19N3O7
Molecular Weight329.31 g/mol
Exact Mass329.12
IUPAC Name3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCCCCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C13H19N3O7/c1-2-3-6-14-11(21)15(7-4-9(17)18)13(23)16(12(14)22)8-5-10(19)20/h2-8H2,1H3,(H,17,18)(H,19,20)
InChIKeyNKQCQQPBFFRGLA-UHFFFAOYSA-N
XLogP-1.08
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-1.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The IUPAC name of 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (CID 140561073) is 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is CCCCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O.
What is the InChIKey of 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The InChIKey is NKQCQQPBFFRGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O7/c1-2-3-6-14-11(21)15(7-4-9(17)18)13(23)16(12(14)22)8-5-10(19)20/h2-8H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid has a molecular weight of 329.31 g/mol, XLogP of -1.08, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is sourced from PubChem (CID 140561073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).