2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate

C13H22N2O5 — CID 20659231

IUPAC2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate
SMILESC=CC(=O)OCCC(=O)NC(C)C(=O)OCCN(C)C
InChIInChI=1S/C13H22N2O5/c1-5-12(17)19-8-6-11(16)14-10(2)13(18)20-9-7-15(3)4/h5,10H,1,6-9H2,2-4H3,(H,14,16)
InChIKeyLLYUCRVSVMWFGR-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.28
Rot. Bonds9

About 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate

2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate (PubChem CID 20659231) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate.

Molecular Properties

Compound Name2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate
PubChem CID20659231
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Name2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate
SMILESC=CC(=O)OCCC(=O)NC(C)C(=O)OCCN(C)C
InChIInChI=1S/C13H22N2O5/c1-5-12(17)19-8-6-11(16)14-10(2)13(18)20-9-7-15(3)4/h5,10H,1,6-9H2,2-4H3,(H,14,16)
InChIKeyLLYUCRVSVMWFGR-UHFFFAOYSA-N
XLogP-0.28
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
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 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate?
The IUPAC name of 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate (CID 20659231) is 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate.
What is the SMILES notation for 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate?
The canonical SMILES for 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate is C=CC(=O)OCCC(=O)NC(C)C(=O)OCCN(C)C.
What is the InChIKey of 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate?
The InChIKey is LLYUCRVSVMWFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5/c1-5-12(17)19-8-6-11(16)14-10(2)13(18)20-9-7-15(3)4/h5,10H,1,6-9H2,2-4H3,(H,14,16).
What are the key properties of 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate?
2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate has a molecular weight of 286.33 g/mol, XLogP of -0.28, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)ethyl 2-(3-prop-2-enoyloxypropanoylamino)propanoate is sourced from PubChem (CID 20659231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).