methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate

C13H27NO2S — CID 107756061

IUPACmethyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate
SMILESCCC(C)CSCCCCC(C)(N)C(=O)OC
InChIInChI=1S/C13H27NO2S/c1-5-11(2)10-17-9-7-6-8-13(3,14)12(15)16-4/h11H,5-10,14H2,1-4H3
InChIKeyXNRCZEHGPUGZQE-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.83
Rot. Bonds9

About methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate

methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate (PubChem CID 107756061) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate
PubChem CID107756061
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Namemethyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate
SMILESCCC(C)CSCCCCC(C)(N)C(=O)OC
InChIInChI=1S/C13H27NO2S/c1-5-11(2)10-17-9-7-6-8-13(3,14)12(15)16-4/h11H,5-10,14H2,1-4H3
InChIKeyXNRCZEHGPUGZQE-UHFFFAOYSA-N
XLogP2.83
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.83
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-amino-3-(thian-4-yl)propanoate
CID 68353211
[(2S)-2-amino-2-methyl-4-methylsulfanylbutanoyl] (2S)-2-amino-2-methylhexanoate
CID 87427642
Methyl 2-(tert-butylsulfanylmethyl)-2-isocyanatohexanoate
CID 117687223
methyl (2S)-2-(tert-butylsulfanylmethyl)-2-isocyanatohexanoate
CID 117687369
(2S)-2-amino-2-(2-butylsulfanylethyl)hexanoic acid
CID 140408264
2-Amino-4-ethyl-2-(2-methylsulfanylethyl)hexanoic acid
CID 141774046
methyl (2S)-2-amino-5-(2-hydroxyethylsulfanyl)-2-methylpentanoate
CID 10376224
methyl (2S)-2-amino-2-methyl-5-methylsulfanylpentanoate
CID 11819881
Ethyl 2-amino-2-methyl-6-(oxan-4-ylsulfanyl)hexanoate
CID 55139959
2-Amino-2-methyl-6-(oxan-4-ylsulfanyl)hexanoic acid
CID 55140538
Methyl 2-amino-6-(cyclopentylmethylsulfanyl)-2-methylhexanoate
CID 55178311
Methyl 2-amino-6-cyclopentylsulfanyl-2-methylhexanoate
CID 55178479

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate?
The IUPAC name of methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate (CID 107756061) is methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate.
What is the SMILES notation for methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate?
The canonical SMILES for methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate is CCC(C)CSCCCCC(C)(N)C(=O)OC.
What is the InChIKey of methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate?
The InChIKey is XNRCZEHGPUGZQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-5-11(2)10-17-9-7-6-8-13(3,14)12(15)16-4/h11H,5-10,14H2,1-4H3.
What are the key properties of methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate?
methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate has a molecular weight of 261.43 g/mol, XLogP of 2.83, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-methyl-6-(2-methylbutylsulfanyl)hexanoate is sourced from PubChem (CID 107756061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).