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

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Related Compounds

2-(1,1-Dioxidothiomorpholino)-3-methylbutanoic acid
CID 2767996
2-[(1,1-Dioxothiolan-3-yl)amino]-3-methylbutanoic acid
CID 2857846
(2S)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid
CID 1896881
(2R)-2-[[(3R)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid
CID 1896883
Ethyl 2-[(1,1-dioxothiolan-3-yl)-methylamino]acetate
CID 3315501
2-[(4-Hydroxy-1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid
CID 3810978
(2S)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid
CID 6581091
(2S)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid
CID 7021994
(2R)-2-(1,1-dioxo-1,4-thiazinan-4-yl)-3-methylbutanoic acid
CID 7062083
(2R)-2-[[(3S)-1,1-dioxothiolan-3-yl]amino]-3-methylbutanoic acid
CID 7200746
(2R)-2-[(1,1-dioxothiolan-3-yl)amino]-3-methylbutanoic acid
CID 16637229
2-[(4-Hydroxy-1,1-dioxothiolan-3-yl)-methylamino]-3-methylbutanoic acid
CID 18801611

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).