[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

C16H20N2O6S2 — CID 8724943

IUPAC[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CS[C@@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C16H20N2O6S2/c1-17-16(21)18-15(20)14(11-5-3-2-4-6-11)24-13(19)9-25-12-7-8-26(22,23)10-12/h2-6,12,14H,7-10H2,1H3,(H2,17,18,20,21)/t12-,14+/m1/s1
InChIKeyYCBZXYJQOBBYLU-OCCSQVGLSA-N
MW400.48 g/mol
LogP0.65
Rot. Bonds6

About [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8724943) has the molecular formula C16H20N2O6S2 and a molecular weight of 400.48 g/mol. Its IUPAC name is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8724943
Molecular FormulaC16H20N2O6S2
Molecular Weight400.48 g/mol
Exact Mass400.08
IUPAC Name[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCNC(=O)NC(=O)[C@@H](OC(=O)CS[C@@H]1CCS(=O)(=O)C1)c1ccccc1
InChIInChI=1S/C16H20N2O6S2/c1-17-16(21)18-15(20)14(11-5-3-2-4-6-11)24-13(19)9-25-12-7-8-26(22,23)10-12/h2-6,12,14H,7-10H2,1H3,(H2,17,18,20,21)/t12-,14+/m1/s1
InChIKeyYCBZXYJQOBBYLU-OCCSQVGLSA-N
XLogP0.65
TPSA118.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8724938
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-cyclopentylacetate
CID 7722501
[(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
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-fluorophenyl)sulfanylacetate
CID 7676495
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2-methylphenyl)sulfanylacetate
CID 7229689
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-methoxyacetate
CID 7776199
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-naphthalen-2-ylsulfanylacetate
CID 7795814
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (3R)-3-phenylbutanoate
CID 7228141
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668288
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-(2,3-dihydro-1H-inden-5-ylsulfanyl)acetate
CID 7597072
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 78812996

Frequently Asked Questions

What is the IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8724943) is [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is CNC(=O)NC(=O)[C@@H](OC(=O)CS[C@@H]1CCS(=O)(=O)C1)c1ccccc1.
What is the InChIKey of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is YCBZXYJQOBBYLU-OCCSQVGLSA-N. The full InChI is InChI=1S/C16H20N2O6S2/c1-17-16(21)18-15(20)14(11-5-3-2-4-6-11)24-13(19)9-25-12-7-8-26(22,23)10-12/h2-6,12,14H,7-10H2,1H3,(H2,17,18,20,21)/t12-,14+/m1/s1.
What are the key properties of [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 400.48 g/mol, XLogP of 0.65, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8724943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).