[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

C22H23N3O4 — CID 8662901

IUPAC[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-3-16-4-6-17(7-5-16)15(2)24-21(27)14-29-22(28)18-8-10-19(11-9-18)25-20(26)12-13-23/h4-11,15H,3,12,14H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1
InChIKeyGOIHSABCCUCELU-HNNXBMFYSA-N
MW393.44 g/mol
LogP3.14
Rot. Bonds8

About [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate

[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (PubChem CID 8662901) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
PubChem CID8662901
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
SMILESCCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1
InChIInChI=1S/C22H23N3O4/c1-3-16-4-6-17(7-5-16)15(2)24-21(27)14-29-22(28)18-8-10-19(11-9-18)25-20(26)12-13-23/h4-11,15H,3,12,14H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1
InChIKeyGOIHSABCCUCELU-HNNXBMFYSA-N
XLogP3.14
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate with MolForge

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Related Compounds

2-cyano-N-[(1R)-1-(4-ethylphenyl)ethyl]acetamide
CID 831599
[2-[[(1S)-1-(4-methylphenyl)ethyl]amino]-2-oxoethyl] 4-ethylbenzoate
CID 95181161
[2-[[(1R)-1-(2-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 8663056
[2-(2-methylpropylamino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2450511
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] benzoate
CID 7868318
[2-oxo-2-[[(1S)-1-(4-sulfamoylphenyl)ethyl]amino]ethyl] 4-ethylbenzoate
CID 9230085
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-ethoxybenzoate
CID 8580616
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808357
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 4-acetamidobenzoate
CID 7654320
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 55321132
[2-(4-cyanoanilino)-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 2548822
[2-[4-(3-methylbutanoylamino)phenyl]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate
CID 7808244

Frequently Asked Questions

What is the IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The IUPAC name of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate (CID 8662901) is [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate.
What is the SMILES notation for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The canonical SMILES for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is CCc1ccc([C@H](C)NC(=O)COC(=O)c2ccc(NC(=O)CC#N)cc2)cc1.
What is the InChIKey of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
The InChIKey is GOIHSABCCUCELU-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-3-16-4-6-17(7-5-16)15(2)24-21(27)14-29-22(28)18-8-10-19(11-9-18)25-20(26)12-13-23/h4-11,15H,3,12,14H2,1-2H3,(H,24,27)(H,25,26)/t15-/m0/s1.
What are the key properties of [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate?
[2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate has a molecular weight of 393.44 g/mol, XLogP of 3.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(1S)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 4-[(2-cyanoacetyl)amino]benzoate is sourced from PubChem (CID 8662901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).