[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

C17H22N2O6S2 — CID 8668288

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H22N2O6S2/c1-11(25-16(21)9-26-15-7-8-27(23,24)10-15)17(22)19-14-5-3-13(4-6-14)18-12(2)20/h3-6,11,15H,7-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,15-/m0/s1
InChIKeyXBPZSARTARAOCB-NHYWBVRUSA-N
MW414.51 g/mol
LogP1.44
Rot. Bonds7

About [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8668288) has the molecular formula C17H22N2O6S2 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8668288
Molecular FormulaC17H22N2O6S2
Molecular Weight414.51 g/mol
Exact Mass414.09
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C17H22N2O6S2/c1-11(25-16(21)9-26-15-7-8-27(23,24)10-15)17(22)19-14-5-3-13(4-6-14)18-12(2)20/h3-6,11,15H,7-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,15-/m0/s1
InChIKeyXBPZSARTARAOCB-NHYWBVRUSA-N
XLogP1.44
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725040
[(2R)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725046
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725417
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8724977
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668403
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668359
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9123992
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668148
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 9043135
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 9042272

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8668288) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)CS[C@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is XBPZSARTARAOCB-NHYWBVRUSA-N. The full InChI is InChI=1S/C17H22N2O6S2/c1-11(25-16(21)9-26-15-7-8-27(23,24)10-15)17(22)19-14-5-3-13(4-6-14)18-12(2)20/h3-6,11,15H,7-10H2,1-2H3,(H,18,20)(H,19,22)/t11-,15-/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 414.51 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8668288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).