methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate

C12H21NO5S2 — CID 60714276

IUPACmethyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S2/c1-13(6-3-4-12(15)18-2)11(14)8-19-10-5-7-20(16,17)9-10/h10H,3-9H2,1-2H3
InChIKeyMBDWLQBQEMXGCX-UHFFFAOYSA-N
MW323.44 g/mol
LogP0.32
Rot. Bonds7

About methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate

methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate (PubChem CID 60714276) has the molecular formula C12H21NO5S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate
PubChem CID60714276
Molecular FormulaC12H21NO5S2
Molecular Weight323.44 g/mol
Exact Mass323.09
IUPAC Namemethyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)CSC1CCS(=O)(=O)C1
InChIInChI=1S/C12H21NO5S2/c1-13(6-3-4-12(15)18-2)11(14)8-19-10-5-7-20(16,17)9-10/h10H,3-9H2,1-2H3
InChIKeyMBDWLQBQEMXGCX-UHFFFAOYSA-N
XLogP0.32
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate 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

2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1H-imidazol-2-ylmethyl)-N-methylacetamide
CID 63930411
ethyl 2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 78912204
2-[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426984
2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]-N-(4-fluorophenyl)acetamide
CID 9426983
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylacetamide
CID 113476121
methyl 4-[(2-tert-butylsulfanylacetyl)-methylamino]butanoate
CID 54943106
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-methylacetamide
CID 47116316
4-[[[2-[(3S)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]methyl]-N-methylbenzamide
CID 8967890
N-(2,6-dimethylphenyl)-2-[[2-[(3R)-1,1-dioxothiolan-3-yl]sulfanylacetyl]-methylamino]acetamide
CID 9426123
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-[5-[3-(3-fluorophenyl)-1H-pyrazol-5-yl]pentyl]-N-methylacetamide
CID 55977873
2-(1,1-dioxothiolan-3-yl)sulfanyl-N-(2-methoxyethoxy)acetamide
CID 79676127
2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 3094616

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate (CID 60714276) is methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)CSC1CCS(=O)(=O)C1.
What is the InChIKey of methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate?
The InChIKey is MBDWLQBQEMXGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO5S2/c1-13(6-3-4-12(15)18-2)11(14)8-19-10-5-7-20(16,17)9-10/h10H,3-9H2,1-2H3.
What are the key properties of methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate?
methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate has a molecular weight of 323.44 g/mol, XLogP of 0.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(1,1-dioxothiolan-3-yl)sulfanylacetyl]-methylamino]butanoate is sourced from PubChem (CID 60714276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).