ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate

C20H36N2O6 — CID 102308082

IUPACethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCCCCCCCCCCCNC(=O)C(=O)OCC
InChIInChI=1S/C20H36N2O6/c1-3-27-19(25)17(23)21-15-13-11-9-7-5-6-8-10-12-14-16-22-18(24)20(26)28-4-2/h3-16H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyKZKYANRAYYTSHB-UHFFFAOYSA-N
MW400.52 g/mol
LogP2.25
Rot. Bonds15

About ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate

ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate (PubChem CID 102308082) has the molecular formula C20H36N2O6 and a molecular weight of 400.52 g/mol. Its IUPAC name is ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
PubChem CID102308082
Molecular FormulaC20H36N2O6
Molecular Weight400.52 g/mol
Exact Mass400.26
IUPAC Nameethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate
SMILESCCOC(=O)C(=O)NCCCCCCCCCCCCNC(=O)C(=O)OCC
InChIInChI=1S/C20H36N2O6/c1-3-27-19(25)17(23)21-15-13-11-9-7-5-6-8-10-12-14-16-22-18(24)20(26)28-4-2/h3-16H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyKZKYANRAYYTSHB-UHFFFAOYSA-N
XLogP2.25
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.52
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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CID 10813761
ethyl 2-(2-methylpropylamino)-2-oxoacetate
CID 4143950
hexyl 2-oxo-2-(propylamino)acetate
CID 6420423
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N,N'-diheptyloxamide
CID 3417538

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate?
The IUPAC name of ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate (CID 102308082) is ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate is CCOC(=O)C(=O)NCCCCCCCCCCCCNC(=O)C(=O)OCC.
What is the InChIKey of ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate?
The InChIKey is KZKYANRAYYTSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N2O6/c1-3-27-19(25)17(23)21-15-13-11-9-7-5-6-8-10-12-14-16-22-18(24)20(26)28-4-2/h3-16H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate?
ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate has a molecular weight of 400.52 g/mol, XLogP of 2.25, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[12-[(2-ethoxy-2-oxoacetyl)amino]dodecylamino]-2-oxoacetate is sourced from PubChem (CID 102308082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).