[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

C20H22ClNO8S — CID 2411284

IUPAC[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1
InChIInChI=1S/C20H22ClNO8S/c1-12(23)19(22-31(26,27)15-7-4-13(21)5-8-15)20(25)30-11-17(24)16-10-14(28-2)6-9-18(16)29-3/h4-10,12,19,22-23H,11H2,1-3H3/t12-,19-/m1/s1
InChIKeyNREFZJOCYGOYCA-CWTRNNRKSA-N
MW471.92 g/mol
LogP1.81
Rot. Bonds10

About [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (PubChem CID 2411284) has the molecular formula C20H22ClNO8S and a molecular weight of 471.92 g/mol. Its IUPAC name is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.

Molecular Properties

Compound Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
PubChem CID2411284
Molecular FormulaC20H22ClNO8S
Molecular Weight471.92 g/mol
Exact Mass471.08
IUPAC Name[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
SMILESCOc1ccc(OC)c(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1
InChIInChI=1S/C20H22ClNO8S/c1-12(23)19(22-31(26,27)15-7-4-13(21)5-8-15)20(25)30-11-17(24)16-10-14(28-2)6-9-18(16)29-3/h4-10,12,19,22-23H,11H2,1-3H3/t12-,19-/m1/s1
InChIKeyNREFZJOCYGOYCA-CWTRNNRKSA-N
XLogP1.81
TPSA128.23 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate with MolForge

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Related Compounds

[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2S)-2-[(4-chlorobenzoyl)amino]propanoate
CID 7564000
[2-(dimethylamino)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 7169342
methyl (2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 50906677
[2-(3,4-dimethylanilino)-2-oxoethyl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2429146
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-(2,5-dimethoxyphenyl)propanamide
CID 7318747
2-oxopropyl (2S)-2-[(4-chlorophenyl)sulfonylamino]-3-methylbutanoate
CID 7567919
[2-(2,5-dimethylphenyl)-2-oxoethyl] (2S)-2-[(4-chlorophenyl)sulfonylamino]propanoate
CID 8841855
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2-ethylbutanoate
CID 2360410
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 3-[4-(methylsulfamoyl)phenyl]propanoate
CID 30791844
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7887065
(2R,3S)-3-hydroxy-2-[(4-methoxyphenyl)sulfonylamino]butanoate
CID 2104038
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (2R,3S)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2430695

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The IUPAC name of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate (CID 2411284) is [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate.
What is the SMILES notation for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The canonical SMILES for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is COc1ccc(OC)c(C(=O)COC(=O)[C@H](NS(=O)(=O)c2ccc(Cl)cc2)[C@@H](C)O)c1.
What is the InChIKey of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
The InChIKey is NREFZJOCYGOYCA-CWTRNNRKSA-N. The full InChI is InChI=1S/C20H22ClNO8S/c1-12(23)19(22-31(26,27)15-7-4-13(21)5-8-15)20(25)30-11-17(24)16-10-14(28-2)6-9-18(16)29-3/h4-10,12,19,22-23H,11H2,1-3H3/t12-,19-/m1/s1.
What are the key properties of [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate?
[2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate has a molecular weight of 471.92 g/mol, XLogP of 1.81, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethoxyphenyl)-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate is sourced from PubChem (CID 2411284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).