1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate

C11H16N2O6 — CID 72529788

IUPAC1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate
SMILESCCCNC(=O)NC(=O)COC(=O)C=CC(=O)OC
InChIInChI=1S/C11H16N2O6/c1-3-6-12-11(17)13-8(14)7-19-10(16)5-4-9(15)18-2/h4-5H,3,6-7H2,1-2H3,(H2,12,13,14,17)
InChIKeyJQNVWNYYKQTVEH-UHFFFAOYSA-N
MW272.26 g/mol
LogP-0.51
Rot. Bonds6

About 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate

1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate (PubChem CID 72529788) has the molecular formula C11H16N2O6 and a molecular weight of 272.26 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate
PubChem CID72529788
Molecular FormulaC11H16N2O6
Molecular Weight272.26 g/mol
Exact Mass272.10
IUPAC Name1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate
SMILESCCCNC(=O)NC(=O)COC(=O)C=CC(=O)OC
InChIInChI=1S/C11H16N2O6/c1-3-6-12-11(17)13-8(14)7-19-10(16)5-4-9(15)18-2/h4-5H,3,6-7H2,1-2H3,(H2,12,13,14,17)
InChIKeyJQNVWNYYKQTVEH-UHFFFAOYSA-N
XLogP-0.51
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate (CID 72529788) is 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate is CCCNC(=O)NC(=O)COC(=O)C=CC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate?
The InChIKey is JQNVWNYYKQTVEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O6/c1-3-6-12-11(17)13-8(14)7-19-10(16)5-4-9(15)18-2/h4-5H,3,6-7H2,1-2H3,(H2,12,13,14,17).
What are the key properties of 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate?
1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate has a molecular weight of 272.26 g/mol, XLogP of -0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-oxo-2-(propylcarbamoylamino)ethyl] but-2-enedioate is sourced from PubChem (CID 72529788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).