methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate

C10H18F3NO2S — CID 116615487

IUPACmethyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCCSC(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-7(2)6-8(9(15)16-3)14-4-5-17-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyKVZHIUGGMYZMQG-UHFFFAOYSA-N
MW273.32 g/mol
LogP2.42
Rot. Bonds7

About methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate

methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate (PubChem CID 116615487) has the molecular formula C10H18F3NO2S and a molecular weight of 273.32 g/mol. Its IUPAC name is methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate.

Molecular Properties

Compound Namemethyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate
PubChem CID116615487
Molecular FormulaC10H18F3NO2S
Molecular Weight273.32 g/mol
Exact Mass273.10
IUPAC Namemethyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate
SMILESCOC(=O)C(CC(C)C)NCCSC(F)(F)F
InChIInChI=1S/C10H18F3NO2S/c1-7(2)6-8(9(15)16-3)14-4-5-17-10(11,12)13/h7-8,14H,4-6H2,1-3H3
InChIKeyKVZHIUGGMYZMQG-UHFFFAOYSA-N
XLogP2.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.32
LogP ≤ 52.42
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

l-Methionine, n-heptafluorobutyryl-, isohexyl ester
CID 91691542
l-Methionine, n-pentafluoropropionyl-, isohexyl ester
CID 91735677
methyl (2S)-4-methyl-2-[(2,2,2-trifluoroethyl)amino]pentanoate
CID 93416526
Methyl 4-methyl-2-[(2-methylsulfanylacetyl)amino]pentanoate
CID 43404296
[(2S)-2-azaniumyl-4-methylsulfanylbutyl]-[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]azanium;bis(2,2,2-trifluoroacetate)
CID 11016253
Ethyl 3-(2,2,2-trifluoroethylamino)thiane-3-carboxylate
CID 55129551
Methyl 4-methyl-2-(3,3,3-trifluoropropylamino)pentanoate
CID 60696538
Methyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 60997521
Ethyl 4-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 60997757
Methyl 2,4-dimethyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 60998954
Methyl 3-ethyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 61318713
Methyl 3-methyl-2-(2,2,2-trifluoroethylamino)pentanoate
CID 61319367

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate?
The IUPAC name of methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate (CID 116615487) is methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate.
What is the SMILES notation for methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate?
The canonical SMILES for methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate is COC(=O)C(CC(C)C)NCCSC(F)(F)F.
What is the InChIKey of methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate?
The InChIKey is KVZHIUGGMYZMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18F3NO2S/c1-7(2)6-8(9(15)16-3)14-4-5-17-10(11,12)13/h7-8,14H,4-6H2,1-3H3.
What are the key properties of methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate?
methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate has a molecular weight of 273.32 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-[2-(trifluoromethylsulfanyl)ethylamino]pentanoate is sourced from PubChem (CID 116615487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).