ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate

C26H24N2O4 — CID 92688583

IUPACethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H24N2O4/c1-2-32-26(31)21-14-8-9-15-22(21)27-24(29)23(16-18-10-4-3-5-11-18)28-17-19-12-6-7-13-20(19)25(28)30/h3-15,23H,2,16-17H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyJISKHPUCVBOMSP-HSZRJFAPSA-N
MW428.49 g/mol
LogP4.07
Rot. Bonds7

About ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate

ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate (PubChem CID 92688583) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
PubChem CID92688583
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Nameethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O
InChIInChI=1S/C26H24N2O4/c1-2-32-26(31)21-14-8-9-15-22(21)27-24(29)23(16-18-10-4-3-5-11-18)28-17-19-12-6-7-13-20(19)25(28)30/h3-15,23H,2,16-17H2,1H3,(H,27,29)/t23-/m1/s1
InChIKeyJISKHPUCVBOMSP-HSZRJFAPSA-N
XLogP4.07
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate with MolForge

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Related Compounds

(2R)-N-(2,4-dimethylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688551
(2R)-N-(4-chloro-2-methoxy-5-methylphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688600
ethyl 2-[[3-(4-bromophenyl)-2-(1,3-dioxoisoindol-2-yl)propanoyl]amino]benzoate
CID 23990746
N-[4-(diethylamino)-2-methylphenyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905633
(2S)-N-(2,4-dimethoxyphenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20862776
ethyl 2-[(2-methyl-3-phenylpropanoyl)amino]benzoate
CID 110356214
methyl 2-[[(2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 1112294
(2R)-N-(4-bromo-2-fluorophenyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 92688537
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985
(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3,4,5-trimethoxyphenyl)propanamide
CID 92688547
(2S)-2-(3-oxo-1H-isoindol-2-yl)-3-phenyl-N-(3-phenylpropyl)propanamide
CID 92688536
N-[2-(diethylamino)ethyl]-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 20905607

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate (CID 92688583) is ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)[C@@H](Cc1ccccc1)N1Cc2ccccc2C1=O.
What is the InChIKey of ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate?
The InChIKey is JISKHPUCVBOMSP-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H24N2O4/c1-2-32-26(31)21-14-8-9-15-22(21)27-24(29)23(16-18-10-4-3-5-11-18)28-17-19-12-6-7-13-20(19)25(28)30/h3-15,23H,2,16-17H2,1H3,(H,27,29)/t23-/m1/s1.
What are the key properties of ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate?
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate has a molecular weight of 428.49 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 92688583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).