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

C12H19NO5S — CID 20643821

IUPAC[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)NCC(=O)OCCSCC
InChIInChI=1S/C12H19NO5S/c1-3-11(15)17-6-5-10(14)13-9-12(16)18-7-8-19-4-2/h3H,1,4-9H2,2H3,(H,13,14)
InChIKeyDBIZQQCRZLRELE-UHFFFAOYSA-N
MW289.35 g/mol
LogP0.52
Rot. Bonds10

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

[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate (PubChem CID 20643821) has the molecular formula C12H19NO5S and a molecular weight of 289.35 g/mol. Its IUPAC name is [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate.

Molecular Properties

Compound Name[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
PubChem CID20643821
Molecular FormulaC12H19NO5S
Molecular Weight289.35 g/mol
Exact Mass289.10
IUPAC Name[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
SMILESC=CC(=O)OCCC(=O)NCC(=O)OCCSCC
InChIInChI=1S/C12H19NO5S/c1-3-11(15)17-6-5-10(14)13-9-12(16)18-7-8-19-4-2/h3H,1,4-9H2,2H3,(H,13,14)
InChIKeyDBIZQQCRZLRELE-UHFFFAOYSA-N
XLogP0.52
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.35
LogP ≤ 50.52
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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Related Compounds

[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate;[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate;1-O-[3-(2-ethylsulfanylethoxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;1-O-[3-(2-ethylsulfanylethoxy)-3-oxopropyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate;4-O-[3-(1-ethylsulfanylpropan-2-yloxy)-2,2-dimethyl-3-oxopropyl] 1-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;4-O-[3-(1-ethylsulfanylpropan-2-yloxy)-2,2-dimethyl-3-oxopropyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate;[3-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate;[3-[[2-(1-ethylsulfanylpropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate;1-O-[3-(1-ethylsulfanylpropan-2-yloxy)-3-oxopropyl] 4-O-[2-(2-methylprop-2-enoyloxy)ethyl] butanedioate;1-O-[3-(1-ethylsulfanylpropan-2-yloxy)-3-oxopropyl] 4-O-(2-prop-2-enoyloxyethyl) butanedioate;[3-[[2-(2-methoxyethoxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate;[3-[[2-(2-methoxyethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate;[3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] 2-methylprop-2-enoate;[3-[[2-(1-methoxypropan-2-yloxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate;[3-[3-(1-methoxypropan-2-yloxy)-3-oxopropoxy]-3-oxopropyl] 2-methylprop-2-enoate;1-methoxypropan-2-yl 3-(3-prop-2-enoyloxypropanoyloxy)propanoate
CID 158940192
[3-[[2-(1-methoxy-2-methylpropan-2-yl)oxy-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate
CID 20643830
methyl 3-prop-2-enoyloxypropanoate
CID 14496497
2-prop-2-enylsulfanylethyl prop-2-enoate
CID 14957377
2-methylsulfanylethyl 2-(butanoylamino)acetate
CID 78862309
ethyl 3-prop-2-enoyloxypropanoate
CID 14496496
butyl 8-[(2-butoxy-2-oxoethyl)amino]-8-oxooctanoate
CID 6426995
2-(ethylsulfanylcarbonylamino)ethyl prop-2-enoate
CID 148821363
2-propan-2-ylsulfanylethyl prop-2-enoate
CID 58422252
2-[[(Z)-octadec-9-enoyl]amino]ethyl prop-2-enoate
CID 134514748
[3-(carbamothioylamino)-3-oxopropyl] prop-2-enoate
CID 164846052
2-bis(ethylsulfanyl)phosphinothioylsulfanylethyl prop-2-enoate
CID 170529176

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate?
The IUPAC name of [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate (CID 20643821) is [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate.
What is the SMILES notation for [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate?
The canonical SMILES for [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate is C=CC(=O)OCCC(=O)NCC(=O)OCCSCC.
What is the InChIKey of [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate?
The InChIKey is DBIZQQCRZLRELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO5S/c1-3-11(15)17-6-5-10(14)13-9-12(16)18-7-8-19-4-2/h3H,1,4-9H2,2H3,(H,13,14).
What are the key properties of [3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate?
[3-[[2-(2-ethylsulfanylethoxy)-2-oxoethyl]amino]-3-oxopropyl] prop-2-enoate has a molecular weight of 289.35 g/mol, XLogP of 0.52, 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] prop-2-enoate is sourced from PubChem (CID 20643821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).