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

C10H15NO5 — CID 123859618

IUPAC1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
SMILESCCC(=O)NCCOC(=O)C=CC(=O)OC
InChIInChI=1S/C10H15NO5/c1-3-8(12)11-6-7-16-10(14)5-4-9(13)15-2/h4-5H,3,6-7H2,1-2H3,(H,11,12)
InChIKeyPVEHEOZIGDWZPC-UHFFFAOYSA-N
MW229.23 g/mol
LogP-0.22
Rot. Bonds6

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

1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate (PubChem CID 123859618) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate.

Molecular Properties

Compound Name1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
PubChem CID123859618
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate
SMILESCCC(=O)NCCOC(=O)C=CC(=O)OC
InChIInChI=1S/C10H15NO5/c1-3-8(12)11-6-7-16-10(14)5-4-9(13)15-2/h4-5H,3,6-7H2,1-2H3,(H,11,12)
InChIKeyPVEHEOZIGDWZPC-UHFFFAOYSA-N
XLogP-0.22
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 5-0.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(propanoylamino)ethyl] but-2-enedioate?
The IUPAC name of 1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate (CID 123859618) is 1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate.
What is the SMILES notation for 1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate?
The canonical SMILES for 1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate is CCC(=O)NCCOC(=O)C=CC(=O)OC.
What is the InChIKey of 1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate?
The InChIKey is PVEHEOZIGDWZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-3-8(12)11-6-7-16-10(14)5-4-9(13)15-2/h4-5H,3,6-7H2,1-2H3,(H,11,12).
What are the key properties of 1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate?
1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate has a molecular weight of 229.23 g/mol, XLogP of -0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 4-O-[2-(propanoylamino)ethyl] but-2-enedioate is sourced from PubChem (CID 123859618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).