[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

C23H27N3O6S — CID 16591885

IUPAC[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOc1ccccc1-c1noc(COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)n1
InChIInChI=1S/C23H27N3O6S/c1-5-30-19-9-7-6-8-18(19)22-24-20(32-25-22)14-31-23(27)21(15(2)3)26-33(28,29)17-12-10-16(4)11-13-17/h6-13,15,21,26H,5,14H2,1-4H3/t21-/m0/s1
InChIKeyHNTHTJXCNWNEDC-NRFANRHFSA-N
MW473.55 g/mol
LogP3.49
Rot. Bonds10

About [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 16591885) has the molecular formula C23H27N3O6S and a molecular weight of 473.55 g/mol. Its IUPAC name is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID16591885
Molecular FormulaC23H27N3O6S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOc1ccccc1-c1noc(COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)n1
InChIInChI=1S/C23H27N3O6S/c1-5-30-19-9-7-6-8-18(19)22-24-20(32-25-22)14-31-23(27)21(15(2)3)26-33(28,29)17-12-10-16(4)11-13-17/h6-13,15,21,26H,5,14H2,1-4H3/t21-/m0/s1
InChIKeyHNTHTJXCNWNEDC-NRFANRHFSA-N
XLogP3.49
TPSA120.62 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

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Related Compounds

[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 16591894
(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 18283107
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methoxy-5-sulfamoylbenzoate
CID 16594554
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methyl-5-sulfamoylbenzoate
CID 55492426
pyridin-2-ylmethyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 43008735
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-benzamidobutanoate
CID 55492956
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-[methyl(phenyl)sulfamoyl]benzoate
CID 16597218
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-(benzylsulfamoyl)benzoate
CID 16595617
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 9,10-dioxoanthracene-1-carboxylate
CID 16595659
1-[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-3-methylbutan-2-ol
CID 115534463
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 3-methylfuran-2-carboxylate
CID 41489872
4-[(1R)-1-[[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-methylamino]ethyl]benzenesulfonamide
CID 26238586

Frequently Asked Questions

What is the IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 16591885) is [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is CCOc1ccccc1-c1noc(COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)C(C)C)n1.
What is the InChIKey of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is HNTHTJXCNWNEDC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27N3O6S/c1-5-30-19-9-7-6-8-18(19)22-24-20(32-25-22)14-31-23(27)21(15(2)3)26-33(28,29)17-12-10-16(4)11-13-17/h6-13,15,21,26H,5,14H2,1-4H3/t21-/m0/s1.
What are the key properties of [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate?
[3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 473.55 g/mol, XLogP of 3.49, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl (2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 16591885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).