[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate

C17H23NO6S — CID 24982884

IUPAC[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H23NO6S/c1-12-3-4-13(2)15(9-12)23-7-5-17(20)24-10-16(19)18-14-6-8-25(21,22)11-14/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,18,19)
InChIKeyXSQOBLXUUXFWFX-UHFFFAOYSA-N
MW369.44 g/mol
LogP0.92
Rot. Bonds7

About [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate

[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (PubChem CID 24982884) has the molecular formula C17H23NO6S and a molecular weight of 369.44 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
PubChem CID24982884
Molecular FormulaC17H23NO6S
Molecular Weight369.44 g/mol
Exact Mass369.12
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
SMILESCc1ccc(C)c(OCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1
InChIInChI=1S/C17H23NO6S/c1-12-3-4-13(2)15(9-12)23-7-5-17(20)24-10-16(19)18-14-6-8-25(21,22)11-14/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,18,19)
InChIKeyXSQOBLXUUXFWFX-UHFFFAOYSA-N
XLogP0.92
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate with MolForge

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Related Compounds

2-(2,3-dimethylphenoxy)-N-(1,1-dioxidotetrahydrothiophen-3-yl)propanamide
CID 2938849
N-(1,1-dioxothiolan-3-yl)-2-[4-(4-methylphenoxy)phenoxy]acetamide
CID 3129057
[2-(Cyclopentylamino)-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate
CID 7856530
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-phenoxybenzoate
CID 2998171
N-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-2-p-tolyloxy-acetamide
CID 3129054
2-(2,4-dimethylphenoxy)-N-(1,1-dioxothiolan-3-yl)acetamide
CID 2941148
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-(2-cyanophenoxy)acetate
CID 4853064
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 6213245
N-(1,1-dioxothiolan-3-yl)-2-[ethyl-[2-(2-phenylphenoxy)acetyl]amino]acetamide
CID 2997518
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 16276856
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] (E)-3-(4-prop-2-enoxyphenyl)prop-2-enoate
CID 24687495
[2-[(1,1-Dioxothiolan-3-yl)amino]-2-oxoethyl] 2-[3-(trifluoromethyl)phenoxy]acetate
CID 24981312

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate (CID 24982884) is [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate is Cc1ccc(C)c(OCCC(=O)OCC(=O)NC2CCS(=O)(=O)C2)c1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
The InChIKey is XSQOBLXUUXFWFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6S/c1-12-3-4-13(2)15(9-12)23-7-5-17(20)24-10-16(19)18-14-6-8-25(21,22)11-14/h3-4,9,14H,5-8,10-11H2,1-2H3,(H,18,19).
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate?
[2-[(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 3-(2,5-dimethylphenoxy)propanoate has a molecular weight of 369.44 g/mol, XLogP of 0.92, 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] 3-(2,5-dimethylphenoxy)propanoate is sourced from PubChem (CID 24982884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).