4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C13H21NO6S — CID 76992822

IUPAC4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCCN(C(=O)C(C)=C(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO6S/c1-9(10(2)13(16)17)12(15)14(5-6-20-3)11-4-7-21(18,19)8-11/h11H,4-8H2,1-3H3,(H,16,17)
InChIKeyBRLOFMCNSMJWJD-UHFFFAOYSA-N
MW319.38 g/mol
LogP0.07
Rot. Bonds6

About 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 76992822) has the molecular formula C13H21NO6S and a molecular weight of 319.38 g/mol. Its IUPAC name is 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID76992822
Molecular FormulaC13H21NO6S
Molecular Weight319.38 g/mol
Exact Mass319.11
IUPAC Name4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCCN(C(=O)C(C)=C(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C13H21NO6S/c1-9(10(2)13(16)17)12(15)14(5-6-20-3)11-4-7-21(18,19)8-11/h11H,4-8H2,1-3H3,(H,16,17)
InChIKeyBRLOFMCNSMJWJD-UHFFFAOYSA-N
XLogP0.07
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.38
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

4-[(1,1-dioxothiolan-3-yl)-(2-hydroxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76993094
N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)-N-methyloxamide
CID 108526153
N-tert-butyl-N'-(1,1-dioxothiolan-3-yl)-N-ethyl-N'-(2-methoxyethyl)oxamide
CID 108527290
N'-(1,1-dioxothiolan-3-yl)-N-(2-hydroxyethyl)-N'-(2-methoxyethyl)oxamide
CID 108527246
N-(1,1-dioxothiolan-3-yl)-2-(2-methoxyethoxy)-N-(2-methoxyethyl)acetamide
CID 103606749
N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)piperidine-4-carboxamide
CID 60937621
N',N'-dibenzyl-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)oxamide
CID 108523631
2-amino-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 61266603
2-hydroxyethyl N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)carbamate
CID 79346493
3-[(E)-2-cyclopropylprop-1-enyl]-1-(1,1-dioxothiolan-3-yl)-1-(2-methoxyethyl)urea
CID 108915499
N-butan-2-yl-N'-(1,1-dioxothiolan-3-yl)-N'-(2-methoxyethyl)oxamide
CID 108505466
3-chloro-N-(1,1-dioxothiolan-3-yl)-N-(2-methoxyethyl)-2-methylpropanamide
CID 62727218

Frequently Asked Questions

What is the IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 76992822) is 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COCCN(C(=O)C(C)=C(C)C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is BRLOFMCNSMJWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO6S/c1-9(10(2)13(16)17)12(15)14(5-6-20-3)11-4-7-21(18,19)8-11/h11H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 319.38 g/mol, XLogP of 0.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 76992822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).