[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

C18H25N3O6S — CID 55418618

IUPAC[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H25N3O6S/c1-13(16(23)20-17(24)21-18(2,3)4)27-15(22)12-19-28(25,26)11-10-14-8-6-5-7-9-14/h5-11,13,19H,12H2,1-4H3,(H2,20,21,23,24)/b11-10+
InChIKeyZQPMPBPDHRSNBM-ZHACJKMWSA-N
MW411.48 g/mol
LogP1.13
Rot. Bonds7

About [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate

[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (PubChem CID 55418618) has the molecular formula C18H25N3O6S and a molecular weight of 411.48 g/mol. Its IUPAC name is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
PubChem CID55418618
Molecular FormulaC18H25N3O6S
Molecular Weight411.48 g/mol
Exact Mass411.15
IUPAC Name[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
SMILESCC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)NC(=O)NC(C)(C)C
InChIInChI=1S/C18H25N3O6S/c1-13(16(23)20-17(24)21-18(2,3)4)27-15(22)12-19-28(25,26)11-10-14-8-6-5-7-9-14/h5-11,13,19H,12H2,1-4H3,(H2,20,21,23,24)/b11-10+
InChIKeyZQPMPBPDHRSNBM-ZHACJKMWSA-N
XLogP1.13
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate with MolForge

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Related Compounds

[1-(tert-butylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 55418491
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826915
[(2S)-1-amino-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 2571122
propan-2-yl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522145
[(2S)-1-(tert-butylamino)-1-oxopropan-2-yl] 2-[methyl-[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 8958472
[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 7826898
[1-[(3-carbamoylthiophen-2-yl)amino]-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 46620652
[1-(4-methylanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 18205951
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[[(E)-2-(4-methylphenyl)ethenyl]sulfonylamino]acetate
CID 24979995
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 4-phenoxybutanoate
CID 46629603
propyl 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 35522147
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate
CID 9292365

Frequently Asked Questions

What is the IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The IUPAC name of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate (CID 55418618) is [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate.
What is the SMILES notation for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The canonical SMILES for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is CC(OC(=O)CNS(=O)(=O)/C=C/c1ccccc1)C(=O)NC(=O)NC(C)(C)C.
What is the InChIKey of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
The InChIKey is ZQPMPBPDHRSNBM-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H25N3O6S/c1-13(16(23)20-17(24)21-18(2,3)4)27-15(22)12-19-28(25,26)11-10-14-8-6-5-7-9-14/h5-11,13,19H,12H2,1-4H3,(H2,20,21,23,24)/b11-10+.
What are the key properties of [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate?
[1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate has a molecular weight of 411.48 g/mol, XLogP of 1.13, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[[(E)-2-phenylethenyl]sulfonylamino]acetate is sourced from PubChem (CID 55418618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).