3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid

C12H23NO5S — CID 22682711

IUPAC3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid
SMILESCOCCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO5S/c1-12(2,11(14)15)9-13(5-6-18-3)10-4-7-19(16,17)8-10/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyWSVBRYYKACRUND-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.23
Rot. Bonds7

About 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid

3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid (PubChem CID 22682711) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid
PubChem CID22682711
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid
SMILESCOCCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H23NO5S/c1-12(2,11(14)15)9-13(5-6-18-3)10-4-7-19(16,17)8-10/h10H,4-9H2,1-3H3,(H,14,15)
InChIKeyWSVBRYYKACRUND-UHFFFAOYSA-N
XLogP0.23
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.38
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid 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

N-(1,1-Dioxidotetrahydro-3-thienyl)-N-methyl-beta-alanine
CID 18801610
3-[(1,1-Dioxothiolan-3-yl)-(3-methoxypropyl)amino]-2,2-dimethylpropanoic acid
CID 20986461
3-[(1,1-Dioxothiolan-3-yl)-methylamino]-2,2-dimethylpropanoic acid
CID 20986958
2-[(1,1-Dioxothiolan-3-yl)-(3-methoxypropyl)amino]acetic acid
CID 20987827
2-[(1,1-Dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2-methylpropanoic acid
CID 20988639
3-[(1,1-Dioxothiolan-3-yl)-(3-methoxypropyl)amino]propanoic acid
CID 20990135
2-[(1,1-Dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid
CID 20991102
3-[2-(Dimethylamino)ethyl-(1,1-dioxothiolan-3-yl)amino]-2,2-dimethylpropanoic acid
CID 20992308
3-[(1,1-Dioxothiolan-3-yl)-ethylamino]propanoic acid
CID 20992494
2-[(1,1-Dioxothiolan-3-yl)-(2-methoxyethyl)amino]acetic acid
CID 20993120
2-[(1,1-Dioxothiolan-3-yl)-(2-methoxyethyl)amino]propanoic acid
CID 20994167
4-[(1,1-Dioxothiolan-3-yl)-(2-methoxyethyl)amino]butanoic acid
CID 22680369

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid (CID 22682711) is 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid is COCCN(CC(C)(C)C(=O)O)C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid?
The InChIKey is WSVBRYYKACRUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-12(2,11(14)15)9-13(5-6-18-3)10-4-7-19(16,17)8-10/h10H,4-9H2,1-3H3,(H,14,15).
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid?
3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid has a molecular weight of 293.38 g/mol, XLogP of 0.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 22682711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).