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

C15H21N3O8 — CID 121434494

IUPAC3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCC(C)(C)CC(=O)n1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C15H21N3O8/c1-15(2,3)8-9(19)18-13(25)16(6-4-10(20)21)12(24)17(14(18)26)7-5-11(22)23/h4-8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyRTBLFCHQRJBFOM-UHFFFAOYSA-N
MW371.35 g/mol
LogP-0.80
Rot. Bonds7

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

3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (PubChem CID 121434494) has the molecular formula C15H21N3O8 and a molecular weight of 371.35 g/mol. Its IUPAC name is 3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
PubChem CID121434494
Molecular FormulaC15H21N3O8
Molecular Weight371.35 g/mol
Exact Mass371.13
IUPAC Name3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCC(C)(C)CC(=O)n1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O
InChIInChI=1S/C15H21N3O8/c1-15(2,3)8-9(19)18-13(25)16(6-4-10(20)21)12(24)17(14(18)26)7-5-11(22)23/h4-8H2,1-3H3,(H,20,21)(H,22,23)
InChIKeyRTBLFCHQRJBFOM-UHFFFAOYSA-N
XLogP-0.80
TPSA157.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 5-0.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The IUPAC name of 3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (CID 121434494) is 3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.
What is the SMILES notation for 3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The canonical SMILES for 3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is CC(C)(C)CC(=O)n1c(=O)n(CCC(=O)O)c(=O)n(CCC(=O)O)c1=O.
What is the InChIKey of 3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The InChIKey is RTBLFCHQRJBFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O8/c1-15(2,3)8-9(19)18-13(25)16(6-4-10(20)21)12(24)17(14(18)26)7-5-11(22)23/h4-8H2,1-3H3,(H,20,21)(H,22,23).
What are the key properties of 3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid has a molecular weight of 371.35 g/mol, XLogP of -0.80, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxyethyl)-5-(3,3-dimethylbutanoyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is sourced from PubChem (CID 121434494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).