[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

C18H25NO6S — CID 4562657

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H25NO6S/c1-12(2)15-5-4-13(3)8-16(15)24-10-18(21)25-9-17(20)19-14-6-7-26(22,23)11-14/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,19,20)
InChIKeyXPUMGJCBDKCVBI-UHFFFAOYSA-N
MW383.47 g/mol
LogP1.34
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (PubChem CID 4562657) has the molecular formula C18H25NO6S and a molecular weight of 383.47 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
PubChem CID4562657
Molecular FormulaC18H25NO6S
Molecular Weight383.47 g/mol
Exact Mass383.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
SMILESCc1ccc(C(C)C)c(OCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C18H25NO6S/c1-12(2)15-5-4-13(3)8-16(15)24-10-18(21)25-9-17(20)19-14-6-7-26(22,23)11-14/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,19,20)
InChIKeyXPUMGJCBDKCVBI-UHFFFAOYSA-N
XLogP1.34
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate with MolForge

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Related Compounds

2-(2,3-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)propanamide
CID 2938849
2-(4-tert-butylphenoxy)-N-(1,1-dioxidotetrahydro-3-thienyl)-N-methylacetamide
CID 2941615
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 9H-xanthene-9-carboxylate
CID 2999107
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-2-p-tolyloxy-acetamide
CID 3129054
N-(3-methyl-1,1-dioxothiolan-3-yl)-2-(2-phenylphenoxy)acetamide
CID 4885216
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 6062613
[2-[(1,1-Dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 2-(2,4,6-trimethylphenoxy)acetate
CID 24982079
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 24982884
[2-(Cyclopropylamino)-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate
CID 2596037
2-(2,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2941148
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 4520259
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 4853064

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate (CID 4562657) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is Cc1ccc(C(C)C)c(OCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
The InChIKey is XPUMGJCBDKCVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO6S/c1-12(2)15-5-4-13(3)8-16(15)24-10-18(21)25-9-17(20)19-14-6-7-26(22,23)11-14/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,19,20).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate has a molecular weight of 383.47 g/mol, XLogP of 1.34, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(5-methyl-2-propan-2-ylphenoxy)acetate is sourced from PubChem (CID 4562657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).