[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

C18H21N3O5 — CID 9018859

IUPAC[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCNC(=O)[C@H](C)NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIInChI=1S/C18H21N3O5/c1-4-20-17(23)12(2)21-16(22)11-26-18(24)14(10-19)9-13-5-7-15(25-3)8-6-13/h5-9,12H,4,11H2,1-3H3,(H,20,23)(H,21,22)/b14-9+/t12-/m0/s1
InChIKeyXJAWOUMDFSVBHR-IGVUGNCQSA-N
MW359.38 g/mol
LogP0.79
Rot. Bonds8

About [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate

[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 9018859) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID9018859
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
SMILESCCNC(=O)[C@H](C)NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1
InChIInChI=1S/C18H21N3O5/c1-4-20-17(23)12(2)21-16(22)11-26-18(24)14(10-19)9-13-5-7-15(25-3)8-6-13/h5-9,12H,4,11H2,1-3H3,(H,20,23)(H,21,22)/b14-9+/t12-/m0/s1
InChIKeyXJAWOUMDFSVBHR-IGVUGNCQSA-N
XLogP0.79
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
[2-[[(1R)-1-(furan-2-yl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018863
[2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514822
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
[2-(4-fluoroanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7514788
[2-(cyclopentylamino)-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2516634
[2-[(1-cyanocyclohexyl)amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7434282
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581233
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7868289
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884843
methyl 2-[[2-[(E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoyl]oxyacetyl]amino]benzoate
CID 2516666
(2E)-2-[(4-methoxyphenyl)methylidene]-4-methyl-3-oxopentanenitrile
CID 47241601

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate (CID 9018859) is [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is CCNC(=O)[C@H](C)NC(=O)COC(=O)/C(C#N)=C/c1ccc(OC)cc1.
What is the InChIKey of [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is XJAWOUMDFSVBHR-IGVUGNCQSA-N. The full InChI is InChI=1S/C18H21N3O5/c1-4-20-17(23)12(2)21-16(22)11-26-18(24)14(10-19)9-13-5-7-15(25-3)8-6-13/h5-9,12H,4,11H2,1-3H3,(H,20,23)(H,21,22)/b14-9+/t12-/m0/s1.
What are the key properties of [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate?
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 359.38 g/mol, XLogP of 0.79, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 9018859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).