2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid

C13H19N3O7 — CID 69227184

IUPAC2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid
SMILESCCC(Cn1c(=O)[nH]c(=O)n(CC(CC)C(=O)O)c1=O)C(=O)O
InChIInChI=1S/C13H19N3O7/c1-3-7(9(17)18)5-15-11(21)14-12(22)16(13(15)23)6-8(4-2)10(19)20/h7-8H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H,14,21,22)
InChIKeyODYCVMBGMWWZAK-UHFFFAOYSA-N
MW329.31 g/mol
LogP-1.08
Rot. Bonds8

About 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid

2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid (PubChem CID 69227184) has the molecular formula C13H19N3O7 and a molecular weight of 329.31 g/mol. Its IUPAC name is 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid.

Molecular Properties

Compound Name2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid
PubChem CID69227184
Molecular FormulaC13H19N3O7
Molecular Weight329.31 g/mol
Exact Mass329.12
IUPAC Name2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid
SMILESCCC(Cn1c(=O)[nH]c(=O)n(CC(CC)C(=O)O)c1=O)C(=O)O
InChIInChI=1S/C13H19N3O7/c1-3-7(9(17)18)5-15-11(21)14-12(22)16(13(15)23)6-8(4-2)10(19)20/h7-8H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H,14,21,22)
InChIKeyODYCVMBGMWWZAK-UHFFFAOYSA-N
XLogP-1.08
TPSA151.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 5-1.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid with MolForge

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Launch Full Analysis

Related Compounds

Bis(2-carboxyethyl) Isocyanurate
CID 223763
3-(3,5-Dibutyl-2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid
CID 23083497
2-[[3,5-Bis(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid
CID 53853581
3-[3,5-Bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid
CID 54067711
2,2-Dimethyl-4-(2,4,6-trioxo-1,3,5-triazinan-1-yl)butanoic acid
CID 68779640
3-[3-(2-Carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid
CID 69228175
4-[3-(3-Carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]butanoic acid
CID 69810440
2-Methyl-3-(2,4,6-trioxo-1,3,5-triazinan-1-yl)propanoic acid
CID 69810930
Acetic acid;1,5-diethyl-1,3-diazinane-2,4,6-trione
CID 69891613
1-Methoxycarbonyl-4,4-dimethyl-2-oxo-1,3-diazinane-5-carboxylic acid
CID 70295264
3-[3-(2-Carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 121434494
3-[3-Butyl-5-(2-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
CID 140561073

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid?
The IUPAC name of 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid (CID 69227184) is 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid.
What is the SMILES notation for 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid?
The canonical SMILES for 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid is CCC(Cn1c(=O)[nH]c(=O)n(CC(CC)C(=O)O)c1=O)C(=O)O.
What is the InChIKey of 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid?
The InChIKey is ODYCVMBGMWWZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O7/c1-3-7(9(17)18)5-15-11(21)14-12(22)16(13(15)23)6-8(4-2)10(19)20/h7-8H,3-6H2,1-2H3,(H,17,18)(H,19,20)(H,14,21,22).
What are the key properties of 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid?
2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid has a molecular weight of 329.31 g/mol, XLogP of -1.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(2-carboxybutyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]methyl]butanoic acid is sourced from PubChem (CID 69227184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).