ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate

C23H26N2O4S — CID 20862811

IUPACethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate
SMILESCCOC(=O)c1cccc(CNC(=O)[C@H](CCSC)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C23H26N2O4S/c1-3-29-23(28)17-9-6-7-16(13-17)14-24-21(26)20(11-12-30-2)25-15-18-8-4-5-10-19(18)22(25)27/h4-10,13,20H,3,11-12,14-15H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyOBLMNHXSLZTIIE-FQEVSTJZSA-N
MW426.54 g/mol
LogP3.26
Rot. Bonds9

About ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate

ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate (PubChem CID 20862811) has the molecular formula C23H26N2O4S and a molecular weight of 426.54 g/mol. Its IUPAC name is ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate.

Molecular Properties

Compound Nameethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate
PubChem CID20862811
Molecular FormulaC23H26N2O4S
Molecular Weight426.54 g/mol
Exact Mass426.16
IUPAC Nameethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate
SMILESCCOC(=O)c1cccc(CNC(=O)[C@H](CCSC)N2Cc3ccccc3C2=O)c1
InChIInChI=1S/C23H26N2O4S/c1-3-29-23(28)17-9-6-7-16(13-17)14-24-21(26)20(11-12-30-2)25-15-18-8-4-5-10-19(18)22(25)27/h4-10,13,20H,3,11-12,14-15H2,1-2H3,(H,24,26)/t20-/m0/s1
InChIKeyOBLMNHXSLZTIIE-FQEVSTJZSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate with MolForge

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Related Compounds

N-(1-hydroxy-4-methylsulfanylbutan-2-yl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 91638341
ethane;ethyl 4-methyl-2-(3-oxo-1H-isoindol-2-yl)pentanoate
CID 153352723
(2S)-N-benzyl-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanylbutanamide
CID 2380507
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 22524598
(2R)-N-[(3-methoxyphenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)propanamide
CID 92688907
ethyl 2-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanoyl]amino]benzoate
CID 92688583
(2R)-N-[(2-chlorophenyl)methyl]-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92688946
N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(3-oxo-1H-isoindol-2-yl)butanamide
CID 56875537
diethyl 5-[[(2R)-2-(3-oxo-1H-isoindol-2-yl)-2-phenylacetyl]amino]benzene-1,3-dicarboxylate
CID 20862751
[2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropyl] 3-methoxybenzoate
CID 4602811
(2R)-N-(3-methylsulfanylphenyl)-2-(3-oxo-1H-isoindol-2-yl)pentanamide
CID 92721997
N-(2-methylpropyl)-2-(3-oxo-1H-isoindol-2-yl)-3-phenylpropanamide
CID 71947985

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate?
The IUPAC name of ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate (CID 20862811) is ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate.
What is the SMILES notation for ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate?
The canonical SMILES for ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate is CCOC(=O)c1cccc(CNC(=O)[C@H](CCSC)N2Cc3ccccc3C2=O)c1.
What is the InChIKey of ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate?
The InChIKey is OBLMNHXSLZTIIE-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H26N2O4S/c1-3-29-23(28)17-9-6-7-16(13-17)14-24-21(26)20(11-12-30-2)25-15-18-8-4-5-10-19(18)22(25)27/h4-10,13,20H,3,11-12,14-15H2,1-2H3,(H,24,26)/t20-/m0/s1.
What are the key properties of ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate?
ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate has a molecular weight of 426.54 g/mol, XLogP of 3.26, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[[(2S)-4-methylsulfanyl-2-(3-oxo-1H-isoindol-2-yl)butanoyl]amino]methyl]benzoate is sourced from PubChem (CID 20862811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).