[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate

C23H30N2O8S — CID 41187847

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)cc1OCC
InChIInChI=1S/C23H30N2O8S/c1-5-31-19-12-9-17(13-20(19)32-6-2)24-21(27)14-33-23(28)22(16(4)26)25-34(29,30)18-10-7-15(3)8-11-18/h7-13,16,22,25-26H,5-6,14H2,1-4H3,(H,24,27)/t16-,22+/m1/s1
InChIKeyQKQSAACNCXOJNZ-ZHRRBRCNSA-N
MW494.57 g/mol
LogP2.00
Rot. Bonds12

About [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate (PubChem CID 41187847) has the molecular formula C23H30N2O8S and a molecular weight of 494.57 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
PubChem CID41187847
Molecular FormulaC23H30N2O8S
Molecular Weight494.57 g/mol
Exact Mass494.17
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
SMILESCCOc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)cc1OCC
InChIInChI=1S/C23H30N2O8S/c1-5-31-19-12-9-17(13-20(19)32-6-2)24-21(27)14-33-23(28)22(16(4)26)25-34(29,30)18-10-7-15(3)8-11-18/h7-13,16,22,25-26H,5-6,14H2,1-4H3,(H,24,27)/t16-,22+/m1/s1
InChIKeyQKQSAACNCXOJNZ-ZHRRBRCNSA-N
XLogP2.00
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate with MolForge

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Related Compounds

[2-(3,4-dimethylanilino)-2-oxoethyl] (2S,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2429146
[2-(4-methylanilino)-2-oxoethyl] (2S)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606384
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2R,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 40882090
[2-(2-methyl-5-nitroanilino)-2-oxoethyl] (2S,3S)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate
CID 40882093
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(2,5-dimethylphenoxy)acetate
CID 8918544
[2-(2-ethoxyanilino)-2-oxoethyl] (2R)-2-(benzenesulfonamido)-3-methylbutanoate
CID 2606423
[2-(3,4-diethoxyanilino)-2-oxoethyl] 3-(4-methylphenyl)sulfanylpropanoate
CID 18282994
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-ethoxyacetate
CID 8709525
[2-(4-methylanilino)-2-oxoethyl] 2-[(4-bromophenyl)sulfonylamino]-3-hydroxypropanoate
CID 55307019
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (2R,3R)-2-[(4-chlorophenyl)sulfonylamino]-3-hydroxybutanoate
CID 2430501
3,4-diethoxy-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]benzamide
CID 55346054

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate (CID 41187847) is [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate is CCOc1ccc(NC(=O)COC(=O)[C@@H](NS(=O)(=O)c2ccc(C)cc2)[C@@H](C)O)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
The InChIKey is QKQSAACNCXOJNZ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C23H30N2O8S/c1-5-31-19-12-9-17(13-20(19)32-6-2)24-21(27)14-33-23(28)22(16(4)26)25-34(29,30)18-10-7-15(3)8-11-18/h7-13,16,22,25-26H,5-6,14H2,1-4H3,(H,24,27)/t16-,22+/m1/s1.
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate has a molecular weight of 494.57 g/mol, XLogP of 2.00, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] (2S,3R)-3-hydroxy-2-[(4-methylphenyl)sulfonylamino]butanoate is sourced from PubChem (CID 41187847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).