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

C10H16N2O4S — CID 66113309

IUPACmethyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate
SMILESCOC(=O)CC(C)S(=O)CC(=O)NCCC#N
InChIInChI=1S/C10H16N2O4S/c1-8(6-10(14)16-2)17(15)7-9(13)12-5-3-4-11/h8H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyVUEDDRADAWDFLO-UHFFFAOYSA-N
MW260.31 g/mol
LogP-0.28
Rot. Bonds7

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

methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate (PubChem CID 66113309) has the molecular formula C10H16N2O4S and a molecular weight of 260.31 g/mol. Its IUPAC name is methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate.

Molecular Properties

Compound Namemethyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate
PubChem CID66113309
Molecular FormulaC10H16N2O4S
Molecular Weight260.31 g/mol
Exact Mass260.08
IUPAC Namemethyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate
SMILESCOC(=O)CC(C)S(=O)CC(=O)NCCC#N
InChIInChI=1S/C10H16N2O4S/c1-8(6-10(14)16-2)17(15)7-9(13)12-5-3-4-11/h8H,3,5-7H2,1-2H3,(H,12,13)
InChIKeyVUEDDRADAWDFLO-UHFFFAOYSA-N
XLogP-0.28
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.31
LogP ≤ 5-0.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate?
The IUPAC name of methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate (CID 66113309) is methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate.
What is the SMILES notation for methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate?
The canonical SMILES for methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate is COC(=O)CC(C)S(=O)CC(=O)NCCC#N.
What is the InChIKey of methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate?
The InChIKey is VUEDDRADAWDFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O4S/c1-8(6-10(14)16-2)17(15)7-9(13)12-5-3-4-11/h8H,3,5-7H2,1-2H3,(H,12,13).
What are the key properties of methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate?
methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate has a molecular weight of 260.31 g/mol, XLogP of -0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-(2-cyanoethylamino)-2-oxoethyl]sulfinylbutanoate is sourced from PubChem (CID 66113309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).