methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate

C9H14N2O4S — CID 66116215

IUPACmethyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate
SMILESCOC(=O)CC(C)S(=O)CC(=O)NCC#N
InChIInChI=1S/C9H14N2O4S/c1-7(5-9(13)15-2)16(14)6-8(12)11-4-3-10/h7H,4-6H2,1-2H3,(H,11,12)
InChIKeyZAORYTFIMPPMPA-UHFFFAOYSA-N
MW246.29 g/mol
LogP-0.67
Rot. Bonds6

About methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate

methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate (PubChem CID 66116215) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate.

Molecular Properties

Compound Namemethyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate
PubChem CID66116215
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Namemethyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate
SMILESCOC(=O)CC(C)S(=O)CC(=O)NCC#N
InChIInChI=1S/C9H14N2O4S/c1-7(5-9(13)15-2)16(14)6-8(12)11-4-3-10/h7H,4-6H2,1-2H3,(H,11,12)
InChIKeyZAORYTFIMPPMPA-UHFFFAOYSA-N
XLogP-0.67
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 5-0.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate
CID 66113309
N-(cyanomethyl)-3-methylbutanamide
CID 4630751
2-[2-(cyanomethylamino)-2-oxoethyl]sulfinylacetic acid
CID 60981994
2-(4-aminobutan-2-ylsulfinyl)-N-(2-cyanoethyl)acetamide
CID 81194531
methyl 3-(3-amino-3-oxopropyl)sulfinylbutanoate
CID 66115093
methyl 3-(3,3,3-trifluoropropylsulfinyl)butanoate
CID 66115994
methyl (3S,4S)-4-cyano-3-methylpentanoate
CID 10855706
methyl 4-cyano-3-methylbutanoate
CID 83479099
methyl 3-(3-methylbutan-2-ylsulfinyl)butanoate
CID 107753292
N-(cyanomethyl)-3,4,4-trimethylpentanamide
CID 63820858
5-(cyanomethylamino)-3-methyl-5-oxopentanoic acid
CID 62965259
methyl 3-[(4-cyano-2-fluorophenyl)methylsulfinyl]butanoate
CID 66115542

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate?
The IUPAC name of methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate (CID 66116215) is methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate.
What is the SMILES notation for methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate?
The canonical SMILES for methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate is COC(=O)CC(C)S(=O)CC(=O)NCC#N.
What is the InChIKey of methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate?
The InChIKey is ZAORYTFIMPPMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-7(5-9(13)15-2)16(14)6-8(12)11-4-3-10/h7H,4-6H2,1-2H3,(H,11,12).
What are the key properties of methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate?
methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate has a molecular weight of 246.29 g/mol, XLogP of -0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(cyanomethylamino)-2-oxoethyl]sulfinylbutanoate is sourced from PubChem (CID 66116215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).