[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate

C20H29NO5S2 — CID 25162241

IUPAC[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCCC(C)N(C(=O)COC(=O)CSc1ccc(C)c(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO5S2/c1-5-16(4)21(17-8-9-28(24,25)13-17)19(22)11-26-20(23)12-27-18-7-6-14(2)15(3)10-18/h6-7,10,16-17H,5,8-9,11-13H2,1-4H3
InChIKeyVXCKQVHAJUTZBZ-UHFFFAOYSA-N
MW427.59 g/mol
LogP2.75
Rot. Bonds8

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

[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (PubChem CID 25162241) has the molecular formula C20H29NO5S2 and a molecular weight of 427.59 g/mol. Its IUPAC name is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.

Molecular Properties

Compound Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
PubChem CID25162241
Molecular FormulaC20H29NO5S2
Molecular Weight427.59 g/mol
Exact Mass427.15
IUPAC Name[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate
SMILESCCC(C)N(C(=O)COC(=O)CSc1ccc(C)c(C)c1)C1CCS(=O)(=O)C1
InChIInChI=1S/C20H29NO5S2/c1-5-16(4)21(17-8-9-28(24,25)13-17)19(22)11-26-20(23)12-27-18-7-6-14(2)15(3)10-18/h6-7,10,16-17H,5,8-9,11-13H2,1-4H3
InChIKeyVXCKQVHAJUTZBZ-UHFFFAOYSA-N
XLogP2.75
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.59
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The IUPAC name of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate (CID 25162241) is [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate.
What is the SMILES notation for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The canonical SMILES for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is CCC(C)N(C(=O)COC(=O)CSc1ccc(C)c(C)c1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
The InChIKey is VXCKQVHAJUTZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5S2/c1-5-16(4)21(17-8-9-28(24,25)13-17)19(22)11-26-20(23)12-27-18-7-6-14(2)15(3)10-18/h6-7,10,16-17H,5,8-9,11-13H2,1-4H3.
What are the key properties of [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate?
[2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate has a molecular weight of 427.59 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[butan-2-yl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(3,4-dimethylphenyl)sulfanylacetate is sourced from PubChem (CID 25162241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).