[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C22H21N3O4 — CID 7581993

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)/C(C#N)=C/c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H21N3O4/c1-3-24-22(28)25-20(26)19(17-7-5-4-6-8-17)29-21(27)18(14-23)13-16-11-9-15(2)10-12-16/h4-13,19H,3H2,1-2H3,(H2,24,25,26,28)/b18-13+/t19-/m0/s1
InChIKeyZOOFFBJSXUKZDG-BIRYMOPTSA-N
MW391.43 g/mol
LogP3.03
Rot. Bonds6

About [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7581993) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID7581993
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)/C(C#N)=C/c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C22H21N3O4/c1-3-24-22(28)25-20(26)19(17-7-5-4-6-8-17)29-21(27)18(14-23)13-16-11-9-15(2)10-12-16/h4-13,19H,3H2,1-2H3,(H2,24,25,26,28)/b18-13+/t19-/m0/s1
InChIKeyZOOFFBJSXUKZDG-BIRYMOPTSA-N
XLogP3.03
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate with MolForge

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Related Compounds

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537803
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 18227472
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
[(2R)-1-oxo-1-(propylamino)propan-2-yl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8739617
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2,4-dimethylbenzoate
CID 8647828
propan-2-yl (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 15317941
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581249
[2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)acetate
CID 55358992
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenylacetate
CID 7875023
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-fluorobenzoate
CID 7864310
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 7843330
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,4-dimethylphenoxy)acetate
CID 7815250

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 7581993) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is CCNC(=O)NC(=O)[C@@H](OC(=O)/C(C#N)=C/c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is ZOOFFBJSXUKZDG-BIRYMOPTSA-N. The full InChI is InChI=1S/C22H21N3O4/c1-3-24-22(28)25-20(26)19(17-7-5-4-6-8-17)29-21(27)18(14-23)13-16-11-9-15(2)10-12-16/h4-13,19H,3H2,1-2H3,(H2,24,25,26,28)/b18-13+/t19-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 391.43 g/mol, XLogP of 3.03, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7581993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).