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

C15H19NO5S2 — CID 8725040

IUPAC[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESC[C@H](OC(=O)CS[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H19NO5S2/c1-11(15(18)16-12-5-3-2-4-6-12)21-14(17)9-22-13-7-8-23(19,20)10-13/h2-6,11,13H,7-10H2,1H3,(H,16,18)/t11-,13-/m0/s1
InChIKeyPSIUULCXYRYTRC-AAEUAGOBSA-N
MW357.45 g/mol
LogP1.48
Rot. Bonds6

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

[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8725040) has the molecular formula C15H19NO5S2 and a molecular weight of 357.45 g/mol. Its IUPAC name is [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8725040
Molecular FormulaC15H19NO5S2
Molecular Weight357.45 g/mol
Exact Mass357.07
IUPAC Name[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESC[C@H](OC(=O)CS[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1
InChIInChI=1S/C15H19NO5S2/c1-11(15(18)16-12-5-3-2-4-6-12)21-14(17)9-22-13-7-8-23(19,20)10-13/h2-6,11,13H,7-10H2,1H3,(H,16,18)/t11-,13-/m0/s1
InChIKeyPSIUULCXYRYTRC-AAEUAGOBSA-N
XLogP1.48
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(2R)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725046
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668288
[(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
[(2S)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725417
[(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
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8724943
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8724938
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
[1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,1-dioxothiolan-3-yl)acetate
CID 45352139
[(2R)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]acetate
CID 8736418

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8725040) is [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is C[C@H](OC(=O)CS[C@H]1CCS(=O)(=O)C1)C(=O)Nc1ccccc1.
What is the InChIKey of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is PSIUULCXYRYTRC-AAEUAGOBSA-N. The full InChI is InChI=1S/C15H19NO5S2/c1-11(15(18)16-12-5-3-2-4-6-12)21-14(17)9-22-13-7-8-23(19,20)10-13/h2-6,11,13H,7-10H2,1H3,(H,16,18)/t11-,13-/m0/s1.
What are the key properties of [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 357.45 g/mol, XLogP of 1.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-anilino-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8725040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).