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

C12H15N3O9 — CID 57263006

IUPAC2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCC(C(=O)O)n1c(=O)n(C(C)C(=O)O)c(=O)n(C(C)C(=O)O)c1=O
InChIInChI=1S/C12H15N3O9/c1-4(7(16)17)13-10(22)14(5(2)8(18)19)12(24)15(11(13)23)6(3)9(20)21/h4-6H,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyBGZGRJRPYMCPIM-UHFFFAOYSA-N
MW345.26 g/mol
LogP-1.89
Rot. Bonds6

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

2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (PubChem CID 57263006) has the molecular formula C12H15N3O9 and a molecular weight of 345.26 g/mol. Its IUPAC name is 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
PubChem CID57263006
Molecular FormulaC12H15N3O9
Molecular Weight345.26 g/mol
Exact Mass345.08
IUPAC Name2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid
SMILESCC(C(=O)O)n1c(=O)n(C(C)C(=O)O)c(=O)n(C(C)C(=O)O)c1=O
InChIInChI=1S/C12H15N3O9/c1-4(7(16)17)13-10(22)14(5(2)8(18)19)12(24)15(11(13)23)6(3)9(20)21/h4-6H,1-3H3,(H,16,17)(H,18,19)(H,20,21)
InChIKeyBGZGRJRPYMCPIM-UHFFFAOYSA-N
XLogP-1.89
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.26
LogP ≤ 5-1.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The IUPAC name of 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid (CID 57263006) is 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid.
What is the SMILES notation for 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The canonical SMILES for 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is CC(C(=O)O)n1c(=O)n(C(C)C(=O)O)c(=O)n(C(C)C(=O)O)c1=O.
What is the InChIKey of 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
The InChIKey is BGZGRJRPYMCPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O9/c1-4(7(16)17)13-10(22)14(5(2)8(18)19)12(24)15(11(13)23)6(3)9(20)21/h4-6H,1-3H3,(H,16,17)(H,18,19)(H,20,21).
What are the key properties of 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid?
2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid has a molecular weight of 345.26 g/mol, XLogP of -1.89, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(1-carboxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propanoic acid is sourced from PubChem (CID 57263006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).