[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C18H22N2O3 — CID 7581233

IUPAC[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H](C)C(C)C)cc1
InChIInChI=1S/C18H22N2O3/c1-12(2)14(4)20-17(21)11-23-18(22)16(10-19)9-15-7-5-13(3)6-8-15/h5-9,12,14H,11H2,1-4H3,(H,20,21)/b16-9+/t14-/m0/s1
InChIKeySDJGOQJUINXTAR-FSEGOYHTSA-N
MW314.39 g/mol
LogP2.61
Rot. Bonds6

About [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7581233) has the molecular formula C18H22N2O3 and a molecular weight of 314.39 g/mol. Its IUPAC name is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID7581233
Molecular FormulaC18H22N2O3
Molecular Weight314.39 g/mol
Exact Mass314.16
IUPAC Name[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H](C)C(C)C)cc1
InChIInChI=1S/C18H22N2O3/c1-12(2)14(4)20-17(21)11-23-18(22)16(10-19)9-15-7-5-13(3)6-8-15/h5-9,12,14H,11H2,1-4H3,(H,20,21)/b16-9+/t14-/m0/s1
InChIKeySDJGOQJUINXTAR-FSEGOYHTSA-N
XLogP2.61
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate with MolForge

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Related Compounds

[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
[2-[[(1S)-1-(2,4-dichlorophenyl)ethyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581784
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581249
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581646
cyanomethyl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880585
[2-oxo-2-(pentan-3-ylamino)ethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 2644972
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]prop-2-enoate
CID 42903833
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018859
[2-(azepan-1-yl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581624
[2-[[(1R,2S,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 11908865

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 7581233) is [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCC(=O)N[C@@H](C)C(C)C)cc1.
What is the InChIKey of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is SDJGOQJUINXTAR-FSEGOYHTSA-N. The full InChI is InChI=1S/C18H22N2O3/c1-12(2)14(4)20-17(21)11-23-18(22)16(10-19)9-15-7-5-13(3)6-8-15/h5-9,12,14H,11H2,1-4H3,(H,20,21)/b16-9+/t14-/m0/s1.
What are the key properties of [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 314.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7581233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).