methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate

C12H25NO2S — CID 103912134

IUPACmethyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate
SMILESCCCCC(NC(CC)CSC)C(=O)OC
InChIInChI=1S/C12H25NO2S/c1-5-7-8-11(12(14)15-3)13-10(6-2)9-16-4/h10-11,13H,5-9H2,1-4H3
InChIKeyCXULWCUFNSVOEQ-UHFFFAOYSA-N
MW247.40 g/mol
LogP2.45
Rot. Bonds9

About methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate

methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate (PubChem CID 103912134) has the molecular formula C12H25NO2S and a molecular weight of 247.40 g/mol. Its IUPAC name is methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate.

Molecular Properties

Compound Namemethyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate
PubChem CID103912134
Molecular FormulaC12H25NO2S
Molecular Weight247.40 g/mol
Exact Mass247.16
IUPAC Namemethyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate
SMILESCCCCC(NC(CC)CSC)C(=O)OC
InChIInChI=1S/C12H25NO2S/c1-5-7-8-11(12(14)15-3)13-10(6-2)9-16-4/h10-11,13H,5-9H2,1-4H3
InChIKeyCXULWCUFNSVOEQ-UHFFFAOYSA-N
XLogP2.45
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.40
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-(butan-2-ylamino)octanoate
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methyl 2-[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]hexanoate
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methyl (2S)-2-(heptan-3-ylamino)propanoate
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methyl 2-(2,2-dimethylhydrazinyl)hexanoate
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methyl 2-methylsulfanylhexanoate
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N-(1-methylsulfanylhexan-2-yl)acetamide
CID 20559067
methyl 2-(but-2-ynylamino)hexanoate
CID 103868535
methyl (2R)-2-methyltetradecanoate
CID 163045577
methyl (2R)-2-methylnonanoate
CID 12525305
methyl (2S)-2-methylnonanoate
CID 12525304

Frequently Asked Questions

What is the IUPAC name of methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate?
The IUPAC name of methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate (CID 103912134) is methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate.
What is the SMILES notation for methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate?
The canonical SMILES for methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate is CCCCC(NC(CC)CSC)C(=O)OC.
What is the InChIKey of methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate?
The InChIKey is CXULWCUFNSVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H25NO2S/c1-5-7-8-11(12(14)15-3)13-10(6-2)9-16-4/h10-11,13H,5-9H2,1-4H3.
What are the key properties of methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate?
methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate has a molecular weight of 247.40 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(1-methylsulfanylbutan-2-ylamino)hexanoate is sourced from PubChem (CID 103912134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).