[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

C18H25NO5S2 — CID 8668148

IUPAC[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO5S2/c1-3-13(2)14-4-6-15(7-5-14)19-17(20)10-24-18(21)11-25-16-8-9-26(22,23)12-16/h4-7,13,16H,3,8-12H2,1-2H3,(H,19,20)/t13-,16-/m1/s1
InChIKeyIHRAJMRQBIURLL-CZUORRHYSA-N
MW399.53 g/mol
LogP2.60
Rot. Bonds8

About [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate

[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (PubChem CID 8668148) has the molecular formula C18H25NO5S2 and a molecular weight of 399.53 g/mol. Its IUPAC name is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.

Molecular Properties

Compound Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
PubChem CID8668148
Molecular FormulaC18H25NO5S2
Molecular Weight399.53 g/mol
Exact Mass399.12
IUPAC Name[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
SMILESCC[C@@H](C)c1ccc(NC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1
InChIInChI=1S/C18H25NO5S2/c1-3-13(2)14-4-6-15(7-5-14)19-17(20)10-24-18(21)11-25-16-8-9-26(22,23)12-16/h4-7,13,16H,3,8-12H2,1-2H3,(H,19,20)/t13-,16-/m1/s1
InChIKeyIHRAJMRQBIURLL-CZUORRHYSA-N
XLogP2.60
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate with MolForge

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Related Compounds

[2-(4-fluoroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668141
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725235
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668432
[2-oxo-2-[2-(4-propan-2-ylphenyl)ethylamino]ethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8725681
[2-(4-acetamidophenyl)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668372
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 2-cyclopentylacetate
CID 2343770
[2-(4-butan-2-ylanilino)-2-oxoethyl] 2-cyclopentylacetate
CID 3397154
[2-(2,6-dichloroanilino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668258
[2-(2,4-dimethylanilino)-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668228
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668288
[2-(naphthalen-1-ylamino)-2-oxoethyl] 2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 8668193
[2-[4-[(1R)-1-acetamidoethyl]phenyl]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate
CID 9477176

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The IUPAC name of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate (CID 8668148) is [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate.
What is the SMILES notation for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The canonical SMILES for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is CC[C@@H](C)c1ccc(NC(=O)COC(=O)CS[C@@H]2CCS(=O)(=O)C2)cc1.
What is the InChIKey of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
The InChIKey is IHRAJMRQBIURLL-CZUORRHYSA-N. The full InChI is InChI=1S/C18H25NO5S2/c1-3-13(2)14-4-6-15(7-5-14)19-17(20)10-24-18(21)11-25-16-8-9-26(22,23)12-16/h4-7,13,16H,3,8-12H2,1-2H3,(H,19,20)/t13-,16-/m1/s1.
What are the key properties of [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate?
[2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate has a molecular weight of 399.53 g/mol, XLogP of 2.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2R)-butan-2-yl]anilino]-2-oxoethyl] 2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetate is sourced from PubChem (CID 8668148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).