1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate

C13H21NO6 — CID 20659264

IUPAC1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate
SMILESC=CC(=O)OCCC(=O)NCCC(=O)OC(C)OCC
InChIInChI=1S/C13H21NO6/c1-4-12(16)19-9-7-11(15)14-8-6-13(17)20-10(3)18-5-2/h4,10H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyZPHGIQNLAOHHNP-UHFFFAOYSA-N
MW287.31 g/mol
LogP0.54
Rot. Bonds10

About 1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate

1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate (PubChem CID 20659264) has the molecular formula C13H21NO6 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate.

Molecular Properties

Compound Name1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate
PubChem CID20659264
Molecular FormulaC13H21NO6
Molecular Weight287.31 g/mol
Exact Mass287.14
IUPAC Name1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate
SMILESC=CC(=O)OCCC(=O)NCCC(=O)OC(C)OCC
InChIInChI=1S/C13H21NO6/c1-4-12(16)19-9-7-11(15)14-8-6-13(17)20-10(3)18-5-2/h4,10H,1,5-9H2,2-3H3,(H,14,15)
InChIKeyZPHGIQNLAOHHNP-UHFFFAOYSA-N
XLogP0.54
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
The IUPAC name of 1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate (CID 20659264) is 1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate.
What is the SMILES notation for 1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
The canonical SMILES for 1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate is C=CC(=O)OCCC(=O)NCCC(=O)OC(C)OCC.
What is the InChIKey of 1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
The InChIKey is ZPHGIQNLAOHHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6/c1-4-12(16)19-9-7-11(15)14-8-6-13(17)20-10(3)18-5-2/h4,10H,1,5-9H2,2-3H3,(H,14,15).
What are the key properties of 1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate?
1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate has a molecular weight of 287.31 g/mol, XLogP of 0.54, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3-(3-prop-2-enoyloxypropanoylamino)propanoate is sourced from PubChem (CID 20659264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).