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

C12H17N3O7 — CID 59141687

IUPAC3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid
SMILESCCCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C12H17N3O7/c1-2-5-13-10(20)14(6-3-8(16)17)12(22)15(11(13)21)7-4-9(18)19/h2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyAJSPARBSEKUEPZ-UHFFFAOYSA-N
MW315.28 g/mol
LogP-1.47
Rot. Bonds8

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

3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid (PubChem CID 59141687) has the molecular formula C12H17N3O7 and a molecular weight of 315.28 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid
PubChem CID59141687
Molecular FormulaC12H17N3O7
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid
SMILESCCCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C12H17N3O7/c1-2-5-13-10(20)14(6-3-8(16)17)12(22)15(11(13)21)7-4-9(18)19/h2-7H2,1H3,(H,16,17)(H,18,19)
InChIKeyAJSPARBSEKUEPZ-UHFFFAOYSA-N
XLogP-1.47
TPSA140.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-1.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 121434494
3-[3,5-bis(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid;4-[3,5-bis(3-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid;3-[3-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 161353984
3-(6-methyl-2-oxo-1-propyl-3-pyridinyl)propanoic acid
CID 82525308
3-(5-amino-3-methyl-2,6-dioxopyrimidin-1-yl)propanoic acid
CID 63798858
3-(4-hydroxy-3-methyl-2-oxoimidazol-1-yl)propanoic acid
CID 54493376
butane;butanedioic acid
CID 158477539
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
3-(2-ethyl-5-methylpyrrol-1-yl)propanoic acid
CID 91673050
1-(5-oxohexyl)-3-propylbenzimidazol-2-one
CID 62024547
azane;butanoic acid;methanol;hydrate
CID 173179721
3-(4-hexyl-2-oxo-1,3-thiazol-3-yl)propanoic acid
CID 102625996
3-(2,5-dioxopyrrol-1-yl)propanoic acid;propanoic acid
CID 159459878

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid (CID 59141687) is 3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid is CCCn1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O.
What is the InChIKey of 3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid?
The InChIKey is AJSPARBSEKUEPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O7/c1-2-5-13-10(20)14(6-3-8(16)17)12(22)15(11(13)21)7-4-9(18)19/h2-7H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid?
3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid has a molecular weight of 315.28 g/mol, XLogP of -1.47, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-2,4,6-trioxo-5-propyl-1,3,5-triazinan-1-yl]propanoic acid is sourced from PubChem (CID 59141687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).