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

C15H21N3O9 — CID 54067711

IUPAC3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1c(=O)n(CC(C)C(=O)O)c(=O)n(CC(C)C(=O)O)c1=O)C(=O)O
InChIInChI=1S/C15H21N3O9/c1-7(10(19)20)4-16-13(25)17(5-8(2)11(21)22)15(27)18(14(16)26)6-9(3)12(23)24/h7-9H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMEEYYBVPCMAPQR-UHFFFAOYSA-N
MW387.35 g/mol
LogP-1.67
Rot. Bonds9

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

3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid (PubChem CID 54067711) has the molecular formula C15H21N3O9 and a molecular weight of 387.35 g/mol. Its IUPAC name is 3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid
PubChem CID54067711
Molecular FormulaC15H21N3O9
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Name3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1c(=O)n(CC(C)C(=O)O)c(=O)n(CC(C)C(=O)O)c1=O)C(=O)O
InChIInChI=1S/C15H21N3O9/c1-7(10(19)20)4-16-13(25)17(5-8(2)11(21)22)15(27)18(14(16)26)6-9(3)12(23)24/h7-9H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24)
InChIKeyMEEYYBVPCMAPQR-UHFFFAOYSA-N
XLogP-1.67
TPSA177.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 5-1.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid (CID 54067711) is 3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid is CC(Cn1c(=O)n(CC(C)C(=O)O)c(=O)n(CC(C)C(=O)O)c1=O)C(=O)O.
What is the InChIKey of 3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid?
The InChIKey is MEEYYBVPCMAPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O9/c1-7(10(19)20)4-16-13(25)17(5-8(2)11(21)22)15(27)18(14(16)26)6-9(3)12(23)24/h7-9H,4-6H2,1-3H3,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid?
3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid has a molecular weight of 387.35 g/mol, XLogP of -1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-bis(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 54067711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).