methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate

C8H17NO2S — CID 91978444

IUPACmethyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C)C
InChIInChI=1S/C8H17NO2S/c1-9(2)7(5-6-12-4)8(10)11-3/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyDUXWUTXJLRSUQN-ZETCQYMHSA-N
MW191.30 g/mol
LogP0.84
Rot. Bonds5

About methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate

methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate (PubChem CID 91978444) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate
PubChem CID91978444
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Namemethyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)[C@H](CCSC)N(C)C
InChIInChI=1S/C8H17NO2S/c1-9(2)7(5-6-12-4)8(10)11-3/h7H,5-6H2,1-4H3/t7-/m0/s1
InChIKeyDUXWUTXJLRSUQN-ZETCQYMHSA-N
XLogP0.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate hydrochloride
CID 85616588
methyl 1-[(2S)-1-methoxy-4-methylsulfanyl-1-oxobutan-2-yl]aziridine-2-carboxylate
CID 44405729
N,N,N-Trimethylmethionine
CID 49866512
Methyl 2-(methylamino)-4-(methylsulfanyl)butanoate
CID 23436119
methyl (2R,3S)-3-fluoro-2-thiomorpholin-4-ylbutanoate
CID 175185959
Ethyl 2-(dimethylamino)-4-methylsulfanylbutanoate
CID 239835
Ethyl 2-(methylamino)-4-(methylsulfanyl)butanoate
CID 20144150
Methyl 2-(dimethylamino)-3-methylsulfanylpropanoate
CID 22081487
methyl (2S)-2-(methylamino)-4-methylsulfanylbutanoate
CID 53711866
Methyl 2-(dimethylamino)-2,3-dimethyl-3-methylsulfanylbutanoate
CID 54112019
methyl (2S)-2-[butanoyl(methyl)amino]-4-methylsulfanylbutanoate
CID 54150325
Ethyl methyl-L-methioninate
CID 54331404

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate (CID 91978444) is methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate is COC(=O)[C@H](CCSC)N(C)C.
What is the InChIKey of methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate?
The InChIKey is DUXWUTXJLRSUQN-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-9(2)7(5-6-12-4)8(10)11-3/h7H,5-6H2,1-4H3/t7-/m0/s1.
What are the key properties of methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate?
methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate has a molecular weight of 191.30 g/mol, XLogP of 0.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(dimethylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 91978444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).