[2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

C17H24N2O5S — CID 2536514

IUPAC[2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-13-5-7-14(8-6-13)9-10-25(22,23)18-11-16(21)24-12-15(20)19-17(2,3)4/h5-10,18H,11-12H2,1-4H3,(H,19,20)/b10-9+
InChIKeyFQMIWZQUBTXZOB-MDZDMXLPSA-N
MW368.46 g/mol
LogP1.34
Rot. Bonds7

About [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate

[2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (PubChem CID 2536514) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
PubChem CID2536514
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name[2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
SMILESCc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)NC(C)(C)C)cc1
InChIInChI=1S/C17H24N2O5S/c1-13-5-7-14(8-6-13)9-10-25(22,23)18-11-16(21)24-12-15(20)19-17(2,3)4/h5-10,18H,11-12H2,1-4H3,(H,19,20)/b10-9+
InChIKeyFQMIWZQUBTXZOB-MDZDMXLPSA-N
XLogP1.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate (CID 2536514) is [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is Cc1ccc(/C=C/S(=O)(=O)NCC(=O)OCC(=O)NC(C)(C)C)cc1.
What is the InChIKey of [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
The InChIKey is FQMIWZQUBTXZOB-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-13-5-7-14(8-6-13)9-10-25(22,23)18-11-16(21)24-12-15(20)19-17(2,3)4/h5-10,18H,11-12H2,1-4H3,(H,19,20)/b10-9+.
What are the key properties of [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate?
[2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate has a molecular weight of 368.46 g/mol, XLogP of 1.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylamino)-2-oxoethyl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate is sourced from PubChem (CID 2536514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).