methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate

C17H22N2O6S — CID 108950182

IUPACmethyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCN(C(=O)CC(=O)Nc1ccc(C(=O)OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O6S/c1-3-19(14-8-9-26(23,24)11-14)16(21)10-15(20)18-13-6-4-12(5-7-13)17(22)25-2/h4-7,14H,3,8-11H2,1-2H3,(H,18,20)
InChIKeyMVLAIESWJSXWHG-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.84
Rot. Bonds6

About methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate

methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate (PubChem CID 108950182) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
PubChem CID108950182
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC Namemethyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate
SMILESCCN(C(=O)CC(=O)Nc1ccc(C(=O)OC)cc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C17H22N2O6S/c1-3-19(14-8-9-26(23,24)11-14)16(21)10-15(20)18-13-6-4-12(5-7-13)17(22)25-2/h4-7,14H,3,8-11H2,1-2H3,(H,18,20)
InChIKeyMVLAIESWJSXWHG-UHFFFAOYSA-N
XLogP0.84
TPSA109.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989838
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
N-(3-chlorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950152
methyl 3-[[(1,1-dioxothiolan-3-yl)-ethylcarbamoyl]amino]benzoate
CID 108989837
N-(2,6-difluorophenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950205
N-(2,5-dimethoxyphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950170
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 3440800
[2-[[(3R)-1,1-dioxothiolan-3-yl]-ethylamino]-2-oxoethyl] 4-hydroxybenzoate
CID 2637634
N'-(1,1-dioxothiolan-3-yl)-N'-ethyl-N-(2-propan-2-yloxyphenyl)propanediamide
CID 108950168
2-(4-acetamidophenyl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 4535557
N-(3-chloro-2-methylphenyl)-N'-(1,1-dioxothiolan-3-yl)-N'-ethylpropanediamide
CID 108950154
1-(1,1-dioxothiolan-3-yl)-1-ethyl-3-(4-fluorophenyl)urea
CID 108866926

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate (CID 108950182) is methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate is CCN(C(=O)CC(=O)Nc1ccc(C(=O)OC)cc1)C1CCS(=O)(=O)C1.
What is the InChIKey of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate?
The InChIKey is MVLAIESWJSXWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c1-3-19(14-8-9-26(23,24)11-14)16(21)10-15(20)18-13-6-4-12(5-7-13)17(22)25-2/h4-7,14H,3,8-11H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate?
methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate has a molecular weight of 382.44 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108950182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).