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

C11H15N3O7 — CID 69228175

IUPAC3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1c(=O)[nH]c(=O)n(CC(C)C(=O)O)c1=O)C(=O)O
InChIInChI=1S/C11H15N3O7/c1-5(7(15)16)3-13-9(19)12-10(20)14(11(13)21)4-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H,12,19,20)
InChIKeyRNPHUQRMIATPPX-UHFFFAOYSA-N
MW301.26 g/mol
LogP-1.86
Rot. Bonds6

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

3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid (PubChem CID 69228175) has the molecular formula C11H15N3O7 and a molecular weight of 301.26 g/mol. Its IUPAC name is 3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid
PubChem CID69228175
Molecular FormulaC11H15N3O7
Molecular Weight301.26 g/mol
Exact Mass301.09
IUPAC Name3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid
SMILESCC(Cn1c(=O)[nH]c(=O)n(CC(C)C(=O)O)c1=O)C(=O)O
InChIInChI=1S/C11H15N3O7/c1-5(7(15)16)3-13-9(19)12-10(20)14(11(13)21)4-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H,12,19,20)
InChIKeyRNPHUQRMIATPPX-UHFFFAOYSA-N
XLogP-1.86
TPSA151.46 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.26
LogP ≤ 5-1.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid?
The IUPAC name of 3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid (CID 69228175) is 3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid is CC(Cn1c(=O)[nH]c(=O)n(CC(C)C(=O)O)c1=O)C(=O)O.
What is the InChIKey of 3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid?
The InChIKey is RNPHUQRMIATPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O7/c1-5(7(15)16)3-13-9(19)12-10(20)14(11(13)21)4-6(2)8(17)18/h5-6H,3-4H2,1-2H3,(H,15,16)(H,17,18)(H,12,19,20).
What are the key properties of 3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid?
3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid has a molecular weight of 301.26 g/mol, XLogP of -1.86, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-carboxypropyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 69228175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).