4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid

C18H25N3O12 — CID 138623609

About 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid

4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid (PubChem CID 138623609) has the molecular formula C18H25N3O12 and a molecular weight of 475.41 g/mol. Its IUPAC name is 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid
• PubChem CID: 138623609
• Molecular Formula: C18H25N3O12
• Molecular Weight: 475.41 g/mol
• Exact Mass: 475.14
• IUPAC Name: 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)OCCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCC(=O)O)c1=O
• InChI: InChI=1S/C18H25N3O12/c22-9-7-20-16(29)19(6-1-10-32-14(27)4-2-12(23)24)17(30)21(18(20)31)8-11-33-15(28)5-3-13(25)26/h22H,1-11H2,(H,23,24)(H,25,26)
• InChIKey: PWXQFRGNHLBYSR-UHFFFAOYSA-N
• XLogP: -2.63
• TPSA: 213.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.41
LogP ≤ 5	-2.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid (CID 138623609) is 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid is O=C(O)CCC(=O)OCCCn1c(=O)n(CCO)c(=O)n(CCOC(=O)CCC(=O)O)c1=O.

What is the InChIKey of 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid?

The InChIKey is PWXQFRGNHLBYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O12/c22-9-7-20-16(29)19(6-1-10-32-14(27)4-2-12(23)24)17(30)21(18(20)31)8-11-33-15(28)5-3-13(25)26/h22H,1-11H2,(H,23,24)(H,25,26).

What are the key properties of 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid?

4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid has a molecular weight of 475.41 g/mol, XLogP of -2.63, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[2-(3-carboxypropanoyloxy)ethyl]-5-(2-hydroxyethyl)-2,4,6-trioxo-1,3,5-triazinan-1-yl]propoxy]-4-oxobutanoic acid is sourced from PubChem (CID 138623609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).