methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate

C11H18N2O3S — CID 43431762

IUPACmethyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CSCC#N
InChIInChI=1S/C11H18N2O3S/c1-16-11(15)5-3-2-4-7-13-10(14)9-17-8-6-12/h2-5,7-9H2,1H3,(H,13,14)
InChIKeyNVZYYZODNBKOOW-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.09
Rot. Bonds9

About methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate

methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate (PubChem CID 43431762) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate
PubChem CID43431762
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Namemethyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)CSCC#N
InChIInChI=1S/C11H18N2O3S/c1-16-11(15)5-3-2-4-7-13-10(14)9-17-8-6-12/h2-5,7-9H2,1H3,(H,13,14)
InChIKeyNVZYYZODNBKOOW-UHFFFAOYSA-N
XLogP1.09
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.09
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 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate?
The IUPAC name of methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate (CID 43431762) is methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate.
What is the SMILES notation for methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate?
The canonical SMILES for methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate is COC(=O)CCCCCNC(=O)CSCC#N.
What is the InChIKey of methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate?
The InChIKey is NVZYYZODNBKOOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c1-16-11(15)5-3-2-4-7-13-10(14)9-17-8-6-12/h2-5,7-9H2,1H3,(H,13,14).
What are the key properties of methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate?
methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate has a molecular weight of 258.34 g/mol, XLogP of 1.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[2-(cyanomethylsulfanyl)acetyl]amino]hexanoate is sourced from PubChem (CID 43431762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).