methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate

C12H21NO5S2 — CID 43406890

IUPACmethyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CSC1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C12H21NO5S2/c1-8(2)11(12(15)18-3)13-10(14)6-19-9-4-5-20(16,17)7-9/h8-9,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyQACMQUPMOBKJEZ-UHFFFAOYSA-N
MW323.44 g/mol
LogP0.22
Rot. Bonds6

About methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate

methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate (PubChem CID 43406890) has the molecular formula C12H21NO5S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate
PubChem CID43406890
Molecular FormulaC12H21NO5S2
Molecular Weight323.44 g/mol
Exact Mass323.09
IUPAC Namemethyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)CSC1CCS(=O)(=O)C1)C(C)C
InChIInChI=1S/C12H21NO5S2/c1-8(2)11(12(15)18-3)13-10(14)6-19-9-4-5-20(16,17)7-9/h8-9,11H,4-7H2,1-3H3,(H,13,14)
InChIKeyQACMQUPMOBKJEZ-UHFFFAOYSA-N
XLogP0.22
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate with MolForge

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Related Compounds

methyl (2S)-3-methyl-2-[(2-piperidin-4-ylsulfanylacetyl)amino]butanoate
CID 104940371
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1-hydroxy-4-methylpentan-3-yl)acetamide
CID 103750856
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methoxyethoxy)acetamide
CID 79676127
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(4-hydroxy-3-methylsulfanylbutan-2-yl)acetamide
CID 103798941
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 78812996
N-tert-butyl-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 60666980
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(4-hydroxy-2-methylbutyl)acetamide
CID 66108411
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
N-cyano-2-(1,1-dioxothiolan-3-yl)sulfanylacetamide
CID 79194937
2-[(3R)-1,1-dioxothiolan-3-yl]sulfanyl-N-(4-methylcyclohexyl)acetamide
CID 96525545
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(3-hydroxy-2,3-dimethylbutan-2-yl)acetamide
CID 103895256

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate (CID 43406890) is methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate is COC(=O)C(NC(=O)CSC1CCS(=O)(=O)C1)C(C)C.
What is the InChIKey of methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate?
The InChIKey is QACMQUPMOBKJEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S2/c1-8(2)11(12(15)18-3)13-10(14)6-19-9-4-5-20(16,17)7-9/h8-9,11H,4-7H2,1-3H3,(H,13,14).
What are the key properties of methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate?
methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate has a molecular weight of 323.44 g/mol, XLogP of 0.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 43406890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).