[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

C19H27NO5S2 — CID 8725681

IUPAC[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H27NO5S2/c1-14(2)16-5-3-15(4-6-16)7-9-20-18(21)11-25-19(22)12-26-17-8-10-27(23,24)13-17/h3-6,14,17H,7-13H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyHDILCMFBLVZFKY-QGZVFWFLSA-N
MW413.56 g/mol
LogP1.93
Rot. Bonds9

About [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8725681) has the molecular formula C19H27NO5S2 and a molecular weight of 413.56 g/mol. Its IUPAC name is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8725681
Molecular FormulaC19H27NO5S2
Molecular Weight413.56 g/mol
Exact Mass413.13
IUPAC Name[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCC(C)c1ccc(CCNC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C19H27NO5S2/c1-14(2)16-5-3-15(4-6-16)7-9-20-18(21)11-25-19(22)12-26-17-8-10-27(23,24)13-17/h3-6,14,17H,7-13H2,1-2H3,(H,20,21)/t17-/m1/s1
InChIKeyHDILCMFBLVZFKY-QGZVFWFLSA-N
XLogP1.93
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.56
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668148
[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9477176
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668258
[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668228
2-[(3S)-1,1-dioxothiolan-3-yl]sulfanyl-N-[(3R)-3-phenylbutyl]acetamide
CID 52835383
[2-[[(2R)-2-cyano-3-methylbutan-2-yl]amino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668381
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668193
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-(4-fluorophenyl)acetate
CID 9198812
2-[[5-[(1,1-dioxothiolan-3-yl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(4-propan-2-ylphenyl)ethyl]acetamide
CID 55424660
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8725681) is [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is CC(C)c1ccc(CCNC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is HDILCMFBLVZFKY-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27NO5S2/c1-14(2)16-5-3-15(4-6-16)7-9-20-18(21)11-25-19(22)12-26-17-8-10-27(23,24)13-17/h3-6,14,17H,7-13H2,1-2H3,(H,20,21)/t17-/m1/s1.
What are the key properties of [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 413.56 g/mol, XLogP of 1.93, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8725681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).