ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate

C9H18N2O4S2 — CID 54951322

IUPACethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)NC(C)(C)C(N)=S
InChIInChI=1S/C9H18N2O4S2/c1-4-15-7(12)5-6-17(13,14)11-9(2,3)8(10)16/h11H,4-6H2,1-3H3,(H2,10,16)
InChIKeyJVMSUKZJXKICNW-UHFFFAOYSA-N
MW282.39 g/mol
LogP-0.08
Rot. Bonds7

About ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate

ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate (PubChem CID 54951322) has the molecular formula C9H18N2O4S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate
PubChem CID54951322
Molecular FormulaC9H18N2O4S2
Molecular Weight282.39 g/mol
Exact Mass282.07
IUPAC Nameethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate
SMILESCCOC(=O)CCS(=O)(=O)NC(C)(C)C(N)=S
InChIInChI=1S/C9H18N2O4S2/c1-4-15-7(12)5-6-17(13,14)11-9(2,3)8(10)16/h11H,4-6H2,1-3H3,(H2,10,16)
InChIKeyJVMSUKZJXKICNW-UHFFFAOYSA-N
XLogP-0.08
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(1-hydroxy-2-methylbutan-2-yl)sulfamoyl]propanoate
CID 64557036
ethyl 3-[3-(aminomethyl)pentan-3-ylsulfamoyl]propanoate
CID 63888007
ethyl 3-[(1-amino-2,3-dimethylbutan-2-yl)sulfamoyl]propanoate
CID 115310691
ethyl 3-[(1-amino-2,4-dimethylpentan-2-yl)sulfamoyl]propanoate
CID 115310020
ethyl 3-(3-cyanopentan-3-ylsulfamoyl)propanoate
CID 54951320
(2S)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]-3,3-dimethylbutanoic acid
CID 61459403
ethyl 3-[(1-amino-2-methyl-1-oxopropan-2-yl)amino]propanoate
CID 61218283
ethyl 3-methylsulfonylpropanoate
CID 58565961
ethyl 3-(butan-2-ylsulfamoyl)propanoate
CID 63900304
methyl 4-[(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)sulfamoyl]butanoate
CID 54952425
ethyl 3-[[2-ethyl-2-(hydroxymethyl)butyl]sulfamoyl]propanoate
CID 103844785
(2R)-2-[(3-ethoxy-3-oxopropyl)sulfonylamino]propanoic acid
CID 78972767

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate?
The IUPAC name of ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate (CID 54951322) is ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate.
What is the SMILES notation for ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate?
The canonical SMILES for ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate is CCOC(=O)CCS(=O)(=O)NC(C)(C)C(N)=S.
What is the InChIKey of ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate?
The InChIKey is JVMSUKZJXKICNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O4S2/c1-4-15-7(12)5-6-17(13,14)11-9(2,3)8(10)16/h11H,4-6H2,1-3H3,(H2,10,16).
What are the key properties of ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate?
ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate has a molecular weight of 282.39 g/mol, XLogP of -0.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(1-amino-2-methyl-1-sulfanylidenepropan-2-yl)sulfamoyl]propanoate is sourced from PubChem (CID 54951322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).