methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate

C14H27NO2S — CID 103089357

IUPACmethyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate
SMILESCOC(=O)C(CCCSC)NC1CCCCCC1
InChIInChI=1S/C14H27NO2S/c1-17-14(16)13(10-7-11-18-2)15-12-8-5-3-4-6-9-12/h12-13,15H,3-11H2,1-2H3
InChIKeyXMWMJUKBRPNMAV-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.98
Rot. Bonds7

About methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate

methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate (PubChem CID 103089357) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate.

Molecular Properties

Compound Namemethyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate
PubChem CID103089357
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Namemethyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate
SMILESCOC(=O)C(CCCSC)NC1CCCCCC1
InChIInChI=1S/C14H27NO2S/c1-17-14(16)13(10-7-11-18-2)15-12-8-5-3-4-6-9-12/h12-13,15H,3-11H2,1-2H3
InChIKeyXMWMJUKBRPNMAV-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.98
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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Related Compounds

methyl 2-(cyclopentylamino)nonanoate
CID 54894298
methyl 2-(cyclopentylcarbamoylamino)-4-methylsulfanylbutanoate
CID 4253884
ethyl 2-(cyclohexylamino)nonanoate
CID 63524115
ethyl 2-(cyclopropylamino)-4-methylsulfanylbutanoate
CID 60812555
methyl 2-(cyclopropylamino)-4-(3-hydroxypropylsulfanyl)butanoate
CID 66125970
methyl 4-cyclopentyloxy-2-(cyclopropylamino)butanoate
CID 63041385
2-(cyclohexylamino)-5-methoxypentanoic acid
CID 82932734
methyl 2-(cyclopropylamino)-4-(3-methoxypropylsulfanyl)butanoate
CID 55261700
tert-butyl 4-[[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]amino]piperidine-1-carboxylate
CID 11325452
methyl 2-(oxan-4-ylamino)hexanoate
CID 103830638
methyl 2-(cyclopentylamino)-4-phenylbutanoate
CID 62881627
methyl 2-(butan-2-ylamino)-5-methylsulfanylpentanoate
CID 103089363

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate?
The IUPAC name of methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate (CID 103089357) is methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate.
What is the SMILES notation for methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate?
The canonical SMILES for methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate is COC(=O)C(CCCSC)NC1CCCCCC1.
What is the InChIKey of methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate?
The InChIKey is XMWMJUKBRPNMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-17-14(16)13(10-7-11-18-2)15-12-8-5-3-4-6-9-12/h12-13,15H,3-11H2,1-2H3.
What are the key properties of methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate?
methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate has a molecular weight of 273.44 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cycloheptylamino)-5-methylsulfanylpentanoate is sourced from PubChem (CID 103089357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).