[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

C22H22N2O3 — CID 7581249

IUPAC[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O3/c1-16-8-10-18(11-9-16)12-20(13-23)22(26)27-15-21(25)24-14-17(2)19-6-4-3-5-7-19/h3-12,17H,14-15H2,1-2H3,(H,24,25)/b20-12+/t17-/m0/s1
InChIKeyVEESGLZNHAUFJF-RONKMWSCSA-N
MW362.43 g/mol
LogP3.37
Rot. Bonds7

About [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate

[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (PubChem CID 7581249) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
PubChem CID7581249
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
SMILESCc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC[C@H](C)c2ccccc2)cc1
InChIInChI=1S/C22H22N2O3/c1-16-8-10-18(11-9-16)12-20(13-23)22(26)27-15-21(25)24-14-17(2)19-6-4-3-5-7-19/h3-12,17H,14-15H2,1-2H3,(H,24,25)/b20-12+/t17-/m0/s1
InChIKeyVEESGLZNHAUFJF-RONKMWSCSA-N
XLogP3.37
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.37
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-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(2S)-3-methylbutan-2-yl]amino]-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 7581233
[2-oxo-2-(1-phenylethylamino)ethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 6378721
[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187373
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] 4-methylbenzoate
CID 7971711
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 7990495
[2-[(2-chlorophenyl)methylamino]-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580800
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 7580725
[2-(benzylamino)-2-oxoethyl] (E)-2-cyano-3-[4-(dimethylamino)phenyl]prop-2-enoate
CID 2531262
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
[2-(2-bromo-4-methylanilino)-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2407192
[2-(2-fluorophenyl)-2-oxoethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate
CID 8880650

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate (CID 7581249) is [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is Cc1ccc(/C=C(\C#N)C(=O)OCC(=O)NC[C@H](C)c2ccccc2)cc1.
What is the InChIKey of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
The InChIKey is VEESGLZNHAUFJF-RONKMWSCSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-16-8-10-18(11-9-16)12-20(13-23)22(26)27-15-21(25)24-14-17(2)19-6-4-3-5-7-19/h3-12,17H,14-15H2,1-2H3,(H,24,25)/b20-12+/t17-/m0/s1.
What are the key properties of [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate?
[2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate has a molecular weight of 362.43 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2R)-2-phenylpropyl]amino]ethyl] (E)-2-cyano-3-(4-methylphenyl)prop-2-enoate is sourced from PubChem (CID 7581249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).