methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate

C7H10N2O3S — CID 43431550

IUPACmethyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSCC#N
InChIInChI=1S/C7H10N2O3S/c1-12-7(11)4-9-6(10)5-13-3-2-8/h3-5H2,1H3,(H,9,10)
InChIKeyJVFKRWVOIOYEJE-UHFFFAOYSA-N
MW202.23 g/mol
LogP-0.47
Rot. Bonds5

About methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate

methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate (PubChem CID 43431550) has the molecular formula C7H10N2O3S and a molecular weight of 202.23 g/mol. Its IUPAC name is methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate
PubChem CID43431550
Molecular FormulaC7H10N2O3S
Molecular Weight202.23 g/mol
Exact Mass202.04
IUPAC Namemethyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)CSCC#N
InChIInChI=1S/C7H10N2O3S/c1-12-7(11)4-9-6(10)5-13-3-2-8/h3-5H2,1H3,(H,9,10)
InChIKeyJVFKRWVOIOYEJE-UHFFFAOYSA-N
XLogP-0.47
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.23
LogP ≤ 5-0.47
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 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate (CID 43431550) is methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate is COC(=O)CNC(=O)CSCC#N.
What is the InChIKey of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate?
The InChIKey is JVFKRWVOIOYEJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3S/c1-12-7(11)4-9-6(10)5-13-3-2-8/h3-5H2,1H3,(H,9,10).
What are the key properties of methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate?
methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate has a molecular weight of 202.23 g/mol, XLogP of -0.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(cyanomethylsulfanyl)acetyl]amino]acetate is sourced from PubChem (CID 43431550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).