methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate

C18H24N2O6S — CID 113131507

IUPACmethyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)N(C)C2CCS(=O)(=O)C2)C(C)=O)cc1
InChIInChI=1S/C18H24N2O6S/c1-13(21)20(15-6-4-14(5-7-15)18(23)26-3)10-8-17(22)19(2)16-9-11-27(24,25)12-16/h4-7,16H,8-12H2,1-3H3
InChIKeyMZHCUJAKFNRSLV-UHFFFAOYSA-N
MW396.47 g/mol
LogP0.86
Rot. Bonds6

About methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate

methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate (PubChem CID 113131507) has the molecular formula C18H24N2O6S and a molecular weight of 396.47 g/mol. Its IUPAC name is methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
PubChem CID113131507
Molecular FormulaC18H24N2O6S
Molecular Weight396.47 g/mol
Exact Mass396.14
IUPAC Namemethyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(N(CCC(=O)N(C)C2CCS(=O)(=O)C2)C(C)=O)cc1
InChIInChI=1S/C18H24N2O6S/c1-13(21)20(15-6-4-14(5-7-15)18(23)26-3)10-8-17(22)19(2)16-9-11-27(24,25)12-16/h4-7,16H,8-12H2,1-3H3
InChIKeyMZHCUJAKFNRSLV-UHFFFAOYSA-N
XLogP0.86
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(N-acetyl-3,4-difluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113135537
3-(N-acetyl-2-ethylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113125203
methyl 3-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl]amino]-4-fluorobenzoate
CID 43052619
3-(N-acetyl-3-chloro-2-methylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113127560
3-(N-acetyl-4-fluoroanilino)-N-(1,1-dioxothiolan-3-yl)-N-ethylpropanamide
CID 113126878
3-(4-acetylanilino)-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 109026665
methyl 4-[2-[cyclopropyl-[(3S)-1,1-dioxothiolan-3-yl]amino]-2-oxoethoxy]benzoate
CID 9417003
methyl 2-[[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate
CID 109026668
methyl 4-[[(3S)-1,1-dioxothiolan-3-yl]-methylsulfamoyl]benzoate
CID 26526849
methyl 4-[[2-[(1,1-dioxothiolan-3-yl)-methylamino]acetyl]amino]benzoate
CID 109001862
[2-[(1,1-dioxothiolan-3-yl)-methylamino]-2-oxoethyl] 4-iodobenzoate
CID 3956994
3-[acetyl(furan-2-ylmethyl)amino]-N-(1,1-dioxothiolan-3-yl)-N-methylpropanamide
CID 113118032

Frequently Asked Questions

What is the IUPAC name of methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate (CID 113131507) is methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(N(CCC(=O)N(C)C2CCS(=O)(=O)C2)C(C)=O)cc1.
What is the InChIKey of methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate?
The InChIKey is MZHCUJAKFNRSLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O6S/c1-13(21)20(15-6-4-14(5-7-15)18(23)26-3)10-8-17(22)19(2)16-9-11-27(24,25)12-16/h4-7,16H,8-12H2,1-3H3.
What are the key properties of methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate?
methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate has a molecular weight of 396.47 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[acetyl-[3-[(1,1-dioxothiolan-3-yl)-methylamino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 113131507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).