methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate

C14H27NO2S — CID 55178311

IUPACmethyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSCC1CCCC1
InChIInChI=1S/C14H27NO2S/c1-14(15,13(16)17-2)9-5-6-10-18-11-12-7-3-4-8-12/h12H,3-11,15H2,1-2H3
InChIKeyBCNOTLSVJWUQHQ-UHFFFAOYSA-N
MW273.44 g/mol
LogP2.97
Rot. Bonds8

About methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate

methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate (PubChem CID 55178311) has the molecular formula C14H27NO2S and a molecular weight of 273.44 g/mol. Its IUPAC name is methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate.

Molecular Properties

Compound Namemethyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate
PubChem CID55178311
Molecular FormulaC14H27NO2S
Molecular Weight273.44 g/mol
Exact Mass273.18
IUPAC Namemethyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate
SMILESCOC(=O)C(C)(N)CCCCSCC1CCCC1
InChIInChI=1S/C14H27NO2S/c1-14(15,13(16)17-2)9-5-6-10-18-11-12-7-3-4-8-12/h12H,3-11,15H2,1-2H3
InChIKeyBCNOTLSVJWUQHQ-UHFFFAOYSA-N
XLogP2.97
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.44
LogP ≤ 52.97
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-(cyclopentylmethylsulfanyl)-2-methylhexanoate?
The IUPAC name of methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate (CID 55178311) is methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate.
What is the SMILES notation for methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate?
The canonical SMILES for methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate is COC(=O)C(C)(N)CCCCSCC1CCCC1.
What is the InChIKey of methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate?
The InChIKey is BCNOTLSVJWUQHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO2S/c1-14(15,13(16)17-2)9-5-6-10-18-11-12-7-3-4-8-12/h12H,3-11,15H2,1-2H3.
What are the key properties of methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate?
methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate has a molecular weight of 273.44 g/mol, XLogP of 2.97, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate is sourced from PubChem (CID 55178311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).