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

C12H23NO5S — CID 20991102

IUPAC2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid
SMILESCOCCN(C1CCS(=O)(=O)C1)C(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO5S/c1-9(2)11(12(14)15)13(5-6-18-3)10-4-7-19(16,17)8-10/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyKOSGKOQCNJRDGG-UHFFFAOYSA-N
MW293.38 g/mol
LogP0.23
Rot. Bonds7

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

2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid (PubChem CID 20991102) has the molecular formula C12H23NO5S and a molecular weight of 293.38 g/mol. Its IUPAC name is 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid
PubChem CID20991102
Molecular FormulaC12H23NO5S
Molecular Weight293.38 g/mol
Exact Mass293.13
IUPAC Name2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid
SMILESCOCCN(C1CCS(=O)(=O)C1)C(C(=O)O)C(C)C
InChIInChI=1S/C12H23NO5S/c1-9(2)11(12(14)15)13(5-6-18-3)10-4-7-19(16,17)8-10/h9-11H,4-8H2,1-3H3,(H,14,15)
InChIKeyKOSGKOQCNJRDGG-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 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid (CID 20991102) is 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid is COCCN(C1CCS(=O)(=O)C1)C(C(=O)O)C(C)C.
What is the InChIKey of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid?
The InChIKey is KOSGKOQCNJRDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO5S/c1-9(2)11(12(14)15)13(5-6-18-3)10-4-7-19(16,17)8-10/h9-11H,4-8H2,1-3H3,(H,14,15).
What are the key properties of 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid?
2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic 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 2-[(1,1-dioxothiolan-3-yl)-(2-methoxyethyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 20991102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).