[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

C22H21N3O5 — CID 7573583

IUPAC[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C22H21N3O5/c1-15(24-20(26)12-9-16-7-10-18(29-2)11-8-16)22(28)30-14-21(27)25-19-6-4-3-5-17(19)13-23/h3-12,15H,14H2,1-2H3,(H,24,26)(H,25,27)/b12-9+/t15-/m0/s1
InChIKeyFUYJFKKOIWYGLW-RZXPCSSPSA-N
MW407.43 g/mol
LogP2.27
Rot. Bonds8

About [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate

[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (PubChem CID 7573583) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.

Molecular Properties

Compound Name[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
PubChem CID7573583
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC Name[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
SMILESCOc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)cc1
InChIInChI=1S/C22H21N3O5/c1-15(24-20(26)12-9-16-7-10-18(29-2)11-8-16)22(28)30-14-21(27)25-19-6-4-3-5-17(19)13-23/h3-12,15H,14H2,1-2H3,(H,24,26)(H,25,27)/b12-9+/t15-/m0/s1
InChIKeyFUYJFKKOIWYGLW-RZXPCSSPSA-N
XLogP2.27
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 9166572
[2-(2-methylpropylamino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 7607597
[2-(3-fluoroanilino)-2-oxoethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326489
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326763
[2-(2-cyanoanilino)-2-oxoethyl] (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996846
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8884755
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326576
[2-(4-chlorophenyl)-2-oxoethyl] (2S)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55927422
[2-(4-fluorophenyl)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 42903791
[2-(4-methyl-3-sulfamoylanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55927542
[2-(cyclohexylmethylamino)-2-oxoethyl] 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate
CID 55326556
[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-[3-(4-methoxyphenyl)prop-2-enoylamino]propanoate
CID 55326593

Frequently Asked Questions

What is the IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The IUPAC name of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate (CID 7573583) is [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate.
What is the SMILES notation for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The canonical SMILES for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is COc1ccc(/C=C/C(=O)N[C@@H](C)C(=O)OCC(=O)Nc2ccccc2C#N)cc1.
What is the InChIKey of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
The InChIKey is FUYJFKKOIWYGLW-RZXPCSSPSA-N. The full InChI is InChI=1S/C22H21N3O5/c1-15(24-20(26)12-9-16-7-10-18(29-2)11-8-16)22(28)30-14-21(27)25-19-6-4-3-5-17(19)13-23/h3-12,15H,14H2,1-2H3,(H,24,26)(H,25,27)/b12-9+/t15-/m0/s1.
What are the key properties of [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate?
[2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate has a molecular weight of 407.43 g/mol, XLogP of 2.27, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-cyanoanilino)-2-oxoethyl] (2S)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanoate is sourced from PubChem (CID 7573583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).