methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate

C13H25NO2S — CID 54892700

IUPACmethyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC1CCCCCC1
InChIInChI=1S/C13H25NO2S/c1-16-13(15)12(9-10-17-2)14-11-7-5-3-4-6-8-11/h11-12,14H,3-10H2,1-2H3
InChIKeyOCBLHIIIKZSWCE-UHFFFAOYSA-N
MW259.41 g/mol
LogP2.59
Rot. Bonds6

About methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate

methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate (PubChem CID 54892700) has the molecular formula C13H25NO2S and a molecular weight of 259.41 g/mol. Its IUPAC name is methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate
PubChem CID54892700
Molecular FormulaC13H25NO2S
Molecular Weight259.41 g/mol
Exact Mass259.16
IUPAC Namemethyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC1CCCCCC1
InChIInChI=1S/C13H25NO2S/c1-16-13(15)12(9-10-17-2)14-11-7-5-3-4-6-8-11/h11-12,14H,3-10H2,1-2H3
InChIKeyOCBLHIIIKZSWCE-UHFFFAOYSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.41
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate (CID 54892700) is methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC1CCCCCC1.
What is the InChIKey of methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate?
The InChIKey is OCBLHIIIKZSWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NO2S/c1-16-13(15)12(9-10-17-2)14-11-7-5-3-4-6-8-11/h11-12,14H,3-10H2,1-2H3.
What are the key properties of methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate?
methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate has a molecular weight of 259.41 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cycloheptylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 54892700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).