[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

C13H21NO5S — CID 20643820

IUPAC[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCC(=O)OCCSCC
InChIInChI=1S/C13H21NO5S/c1-4-20-8-7-18-12(16)9-14-11(15)5-6-19-13(17)10(2)3/h2,4-9H2,1,3H3,(H,14,15)
InChIKeyGPGWYSWRMDKOCX-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.91
Rot. Bonds10

About [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate

[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 20643820) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID20643820
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)NCC(=O)OCCSCC
InChIInChI=1S/C13H21NO5S/c1-4-20-8-7-18-12(16)9-14-11(15)5-6-19-13(17)10(2)3/h2,4-9H2,1,3H3,(H,14,15)
InChIKeyGPGWYSWRMDKOCX-UHFFFAOYSA-N
XLogP0.91
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate (CID 20643820) is [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)NCC(=O)OCCSCC.
What is the InChIKey of [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is GPGWYSWRMDKOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c1-4-20-8-7-18-12(16)9-14-11(15)5-6-19-13(17)10(2)3/h2,4-9H2,1,3H3,(H,14,15).
What are the key properties of [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 303.38 g/mol, XLogP of 0.91, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 20643820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).