[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C17H23N3O6S — CID 2483257

IUPAC[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H23N3O6S/c1-17(2,3)20-16(23)19-14(21)12-26-15(22)11-18-27(24,25)10-9-13-7-5-4-6-8-13/h4-10,18H,11-12H2,1-3H3,(H2,19,20,21,23)/b10-9+
InChIKeyKEGSWLPPIRNWJQ-MDZDMXLPSA-N
MW397.45 g/mol
LogP0.74
Rot. Bonds7

About [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 2483257) has the molecular formula C17H23N3O6S and a molecular weight of 397.45 g/mol. Its IUPAC name is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID2483257
Molecular FormulaC17H23N3O6S
Molecular Weight397.45 g/mol
Exact Mass397.13
IUPAC Name[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1
InChIInChI=1S/C17H23N3O6S/c1-17(2,3)20-16(23)19-14(21)12-26-15(22)11-18-27(24,25)10-9-13-7-5-4-6-8-13/h4-10,18H,11-12H2,1-3H3,(H2,19,20,21,23)/b10-9+
InChIKeyKEGSWLPPIRNWJQ-MDZDMXLPSA-N
XLogP0.74
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.45
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 7954071
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CID 7956259
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CID 7982956
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CID 46617224
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CID 55420478
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CID 2536514
CID 2536514

Frequently Asked Questions

What is the IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 2483257) is [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is CC(C)(C)NC(=O)NC(=O)COC(=O)CNS(=O)(=O)/C=C/c1ccccc1.
What is the InChIKey of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is KEGSWLPPIRNWJQ-MDZDMXLPSA-N. The full InChI is InChI=1S/C17H23N3O6S/c1-17(2,3)20-16(23)19-14(21)12-26-15(22)11-18-27(24,25)10-9-13-7-5-4-6-8-13/h4-10,18H,11-12H2,1-3H3,(H2,19,20,21,23)/b10-9+.
What are the key properties of [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 397.45 g/mol, XLogP of 0.74, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(tert-butylcarbamoylamino)-2-oxoethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 2483257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).