[2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate

C24H29NO7S — CID 55324070

IUPAC[2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(C)(C)C)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C24H29NO7S/c1-16-7-8-17(2)21(13-16)33(28,29)32-19-11-9-18(14-20(19)30-6)10-12-23(27)31-15-22(26)25-24(3,4)5/h7-14H,15H2,1-6H3,(H,25,26)/b12-10+
InChIKeyYTXUEIIJGXNOPP-ZRDIBKRKSA-N
MW475.56 g/mol
LogP3.55
Rot. Bonds8

About [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate

[2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (PubChem CID 55324070) has the molecular formula C24H29NO7S and a molecular weight of 475.56 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
PubChem CID55324070
Molecular FormulaC24H29NO7S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)OCC(=O)NC(C)(C)C)ccc1OS(=O)(=O)c1cc(C)ccc1C
InChIInChI=1S/C24H29NO7S/c1-16-7-8-17(2)21(13-16)33(28,29)32-19-11-9-18(14-20(19)30-6)10-12-23(27)31-15-22(26)25-24(3,4)5/h7-14H,15H2,1-6H3,(H,25,26)/b12-10+
InChIKeyYTXUEIIJGXNOPP-ZRDIBKRKSA-N
XLogP3.55
TPSA108.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 4253558
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7790922
[2-(tert-butylamino)-2-oxoethyl] 3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 3634458
[4-[(E)-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2,5-dimethylbenzenesulfonate
CID 34238914
[2-(tert-butylamino)-2-oxoethyl] (E)-3-(6-methoxynaphthalen-2-yl)prop-2-enoate
CID 7740438
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-methoxy-4-[(E)-(methoxycarbonylhydrazinylidene)methyl]phenyl] 2,5-dimethylbenzenesulfonate
CID 6905767
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 7253487
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71823262
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(tert-butylcarbamoylamino)-2-oxoethyl] (E)-3-[4-(cyanomethoxy)-3-methoxyphenyl]prop-2-enoate
CID 2470172
[2-(2,5-dimethylphenyl)-2-oxoethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 6091769

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate (CID 55324070) is [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is COc1cc(/C=C/C(=O)OCC(=O)NC(C)(C)C)ccc1OS(=O)(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
The InChIKey is YTXUEIIJGXNOPP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C24H29NO7S/c1-16-7-8-17(2)21(13-16)33(28,29)32-19-11-9-18(14-20(19)30-6)10-12-23(27)31-15-22(26)25-24(3,4)5/h7-14H,15H2,1-6H3,(H,25,26)/b12-10+.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate?
[2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate has a molecular weight of 475.56 g/mol, XLogP of 3.55, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] (E)-3-[4-(2,5-dimethylphenyl)sulfonyloxy-3-methoxyphenyl]prop-2-enoate is sourced from PubChem (CID 55324070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).