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

C23H23N3O5 — CID 7537803

IUPAC[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)/C(C#N)=C/c1ccc(OCC)cc1)c1ccccc1
InChIInChI=1S/C23H23N3O5/c1-3-25-23(29)26-21(27)20(17-8-6-5-7-9-17)31-22(28)18(15-24)14-16-10-12-19(13-11-16)30-4-2/h5-14,20H,3-4H2,1-2H3,(H2,25,26,27,29)/b18-14+/t20-/m0/s1
InChIKeyRRBZWIDVWSQDDN-GJPUVDBCSA-N
MW421.45 g/mol
LogP3.12
Rot. Bonds8

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

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (PubChem CID 7537803) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
PubChem CID7537803
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
SMILESCCNC(=O)NC(=O)[C@@H](OC(=O)/C(C#N)=C/c1ccc(OCC)cc1)c1ccccc1
InChIInChI=1S/C23H23N3O5/c1-3-25-23(29)26-21(27)20(17-8-6-5-7-9-17)31-22(28)18(15-24)14-16-10-12-19(13-11-16)30-4-2/h5-14,20H,3-4H2,1-2H3,(H2,25,26,27,29)/b18-14+/t20-/m0/s1
InChIKeyRRBZWIDVWSQDDN-GJPUVDBCSA-N
XLogP3.12
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.12
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'}

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

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Related Compounds

[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581993
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-ethoxyphenoxy)acetate
CID 7274048
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(4-cyanophenoxy)acetate
CID 7843330
methyl 2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 3512526
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] 2-phenoxyacetate
CID 7697638
2-cyano-3-(4-ethoxyphenyl)prop-2-enoic acid
CID 3557192
[1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 18227472
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
[(1R)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] propanoate
CID 7851438
(2-cyanophenyl)methyl (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884747
(2R)-2-(4-cyano-2-ethoxyphenoxy)-N-(ethylcarbamoyl)-2-phenylacetamide
CID 7993349
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 7537646

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The IUPAC name of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate (CID 7537803) is [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The canonical SMILES for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is CCNC(=O)NC(=O)[C@@H](OC(=O)/C(C#N)=C/c1ccc(OCC)cc1)c1ccccc1.
What is the InChIKey of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
The InChIKey is RRBZWIDVWSQDDN-GJPUVDBCSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-3-25-23(29)26-21(27)20(17-8-6-5-7-9-17)31-22(28)18(15-24)14-16-10-12-19(13-11-16)30-4-2/h5-14,20H,3-4H2,1-2H3,(H2,25,26,27,29)/b18-14+/t20-/m0/s1.
What are the key properties of [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate?
[(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate has a molecular weight of 421.45 g/mol, XLogP of 3.12, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(ethylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7537803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).