methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate

C13H25NO2S — CID 55178479

IUPACmethyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSC1CCCC1
InChIInChI=1S/C13H25NO2S/c1-13(14,12(15)16-2)9-5-6-10-17-11-7-3-4-8-11/h11H,3-10,14H2,1-2H3
InChIKeyVBSFEUWBTZPTIK-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.72
Rot. Bonds7

About methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate

methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate (PubChem CID 55178479) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate
PubChem CID55178479
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSC1CCCC1
InChIInChI=1S/C13H25NO2S/c1-13(14,12(15)16-2)9-5-6-10-17-11-7-3-4-8-11/h11H,3-10,14H2,1-2H3
InChIKeyVBSFEUWBTZPTIK-UHFFFAOYSA-N
XLogP2.72
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-amino-6-cyclopentylsulfanyl-2-methylhexanoate?
The IUPAC name of methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate (CID 55178479) is methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate.
What is the SMILES notation for methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate?
The canonical SMILES for methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate is COC(=O)C(C)(N)CCCCSC1CCCC1.
What is the InChIKey of methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate?
The InChIKey is VBSFEUWBTZPTIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-13(14,12(15)16-2)9-5-6-10-17-11-7-3-4-8-11/h11H,3-10,14H2,1-2H3.
What are the key properties of methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate?
methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate has a molecular weight of 259.41 g/mol, XLogP of 2.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate is sourced from PubChem (CID 55178479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).