methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate

C11H21N3O5S2 — CID 88701955

IUPACmethyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)SN(C)C(=O)ONC(C)=S
InChIInChI=1S/C11H21N3O5S2/c1-9(20)12-19-11(16)13(2)21-14(7-8-17-3)6-5-10(15)18-4/h5-8H2,1-4H3,(H,12,20)
InChIKeyLKHYKDNYXLSJEG-UHFFFAOYSA-N
MW339.44 g/mol
LogP0.98
Rot. Bonds8

About methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate

methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate (PubChem CID 88701955) has the molecular formula C11H21N3O5S2 and a molecular weight of 339.44 g/mol. Its IUPAC name is methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate
PubChem CID88701955
Molecular FormulaC11H21N3O5S2
Molecular Weight339.44 g/mol
Exact Mass339.09
IUPAC Namemethyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate
SMILESCOCCN(CCC(=O)OC)SN(C)C(=O)ONC(C)=S
InChIInChI=1S/C11H21N3O5S2/c1-9(20)12-19-11(16)13(2)21-14(7-8-17-3)6-5-10(15)18-4/h5-8H2,1-4H3,(H,12,20)
InChIKeyLKHYKDNYXLSJEG-UHFFFAOYSA-N
XLogP0.98
TPSA80.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate with MolForge

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Related Compounds

ethyl 2-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]acetate
CID 88701678
ethyl 3-[2-methoxyethyl-[methyl-(1-methylsulfanylethylideneamino)oxycarbonylamino]sulfanylamino]propanoate
CID 54263353
ethyl 3-[1-butoxyethyl-[(ethanethioylamino)oxycarbonyl-methylamino]sulfanylamino]propanoate
CID 88701954
[(2-fluoroethanethioyl)amino] N-[[(2-fluoroethanethioyl)amino]oxycarbonyl-methylamino]sulfanyl-N-methylcarbamate
CID 88738653
methyl 3-[2-fluoroethyl(2-methoxyethyl)amino]propanoate
CID 80601723
methyl 3-[(3-amino-2-methyl-3-sulfanylidenepropanoyl)-(2-methoxyethyl)amino]propanoate
CID 113330524
methyl 3-[methyl(3-methylbut-3-enyl)amino]propanoate
CID 114448928
methyl 3-[2-[2-[bis(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]ethyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 59280841
methyl 3-[[2-(dimethylamino)-2-oxoethyl]-(2-methoxyethyl)amino]propanoate
CID 115281495
methyl 3-[2-methoxyethyl-(2-methylsulfanylacetyl)amino]propanoate
CID 78958925
methyl 3-[2-methoxyethyl(methylsulfonyl)amino]propanoate
CID 78959529
2-acetyloxyethyl 3-[bis(2-methoxyethyl)amino]propanoate
CID 23544922

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate?
The IUPAC name of methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate (CID 88701955) is methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate?
The canonical SMILES for methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate is COCCN(CCC(=O)OC)SN(C)C(=O)ONC(C)=S.
What is the InChIKey of methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate?
The InChIKey is LKHYKDNYXLSJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O5S2/c1-9(20)12-19-11(16)13(2)21-14(7-8-17-3)6-5-10(15)18-4/h5-8H2,1-4H3,(H,12,20).
What are the key properties of methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate?
methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate has a molecular weight of 339.44 g/mol, XLogP of 0.98, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(ethanethioylamino)oxycarbonyl-methylamino]sulfanyl-(2-methoxyethyl)amino]propanoate is sourced from PubChem (CID 88701955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).