[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

C19H26N2O9S — CID 4306154

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H26N2O9S/c1-12(2)9-20(13-5-6-31(26,27)11-13)18(22)10-30-19(23)14-7-16(28-3)17(29-4)8-15(14)21(24)25/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyZDKYDIMXPMAPLP-UHFFFAOYSA-N
MW458.49 g/mol
LogP1.44
Rot. Bonds9

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (PubChem CID 4306154) has the molecular formula C19H26N2O9S and a molecular weight of 458.49 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
PubChem CID4306154
Molecular FormulaC19H26N2O9S
Molecular Weight458.49 g/mol
Exact Mass458.14
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
SMILESCOc1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C19H26N2O9S/c1-12(2)9-20(13-5-6-31(26,27)11-13)18(22)10-30-19(23)14-7-16(28-3)17(29-4)8-15(14)21(24)25/h7-8,12-13H,5-6,9-11H2,1-4H3
InChIKeyZDKYDIMXPMAPLP-UHFFFAOYSA-N
XLogP1.44
TPSA142.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate with MolForge

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Related Compounds

[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 40834653
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 5-methylsulfanyl-2-nitrobenzoate
CID 55462733
3-O-[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 1-O-methyl 5-nitrobenzene-1,3-dicarboxylate
CID 3888411
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 2,6-dimethoxybenzoate
CID 7726850
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 7569300
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-fluoro-4-methoxybenzoate
CID 8702651
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 2551006
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812254
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] naphthalene-1-carboxylate
CID 7377281
[2-[[(3S)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790152
[2-[[(3R)-1,1-dioxothiolan-3-yl]-(2-methylpropyl)amino]-2-oxoethyl] 3-hydroxybenzoate
CID 7790151
N-(1,1-dioxothiolan-3-yl)-5-methoxy-4-(2-methoxyethoxy)-2-nitro-N-propylbenzamide
CID 55467375

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate (CID 4306154) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is COc1cc(C(=O)OCC(=O)N(CC(C)C)C2CCS(=O)(=O)C2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
The InChIKey is ZDKYDIMXPMAPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O9S/c1-12(2)9-20(13-5-6-31(26,27)11-13)18(22)10-30-19(23)14-7-16(28-3)17(29-4)8-15(14)21(24)25/h7-8,12-13H,5-6,9-11H2,1-4H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate has a molecular weight of 458.49 g/mol, XLogP of 1.44, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate is sourced from PubChem (CID 4306154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).