(2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid

C7H15NO2S — CID 3246177

IUPAC(2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C7H15NO2S/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyFLEXUHXAXRFRAU-LURJTMIESA-N
MW177.27 g/mol
LogP0.75
Rot. Bonds5

About (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid

(2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid (PubChem CID 3246177) has the molecular formula C7H15NO2S and a molecular weight of 177.27 g/mol. Its IUPAC name is (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid
PubChem CID3246177
Molecular FormulaC7H15NO2S
Molecular Weight177.27 g/mol
Exact Mass177.08
IUPAC Name(2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@H](C(=O)O)N(C)C
InChIInChI=1S/C7H15NO2S/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1
InChIKeyFLEXUHXAXRFRAU-LURJTMIESA-N
XLogP0.75
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-L-methionine
CID 6451891
2-(Dimethylamino)-4-(methylsulfanyl)butanoic acid
CID 239834
(4R)-3-methyl-1,3-thiazolidine-4-carboxylic acid
CID 45084700
3-Methyl-4-carboxytetrahydrothiazole
CID 427138
(4S)-3-methyl-1,3-thiazolidine-4-carboxylic acid
CID 13572259
(2R)-2-(dimethylamino)-4-(methylsulfanyl)butanoic acid
CID 92172295
(4R)-3,5,5-trimethyl-1,3-thiazolidine-4-carboxylic acid
CID 130782120
(2S)-2-(dimethylamino)-4-methanesulfinylbutanoic acid
CID 163337777
N,N,N-Trimethylmethionine
CID 49866512
2-(Methylamino)-4-(methylsulfanyl)butanoic acid
CID 4478780
Dimethylcystein
CID 22978807
2-(Bis-carboxymethyl-amino)-4-methylsulfanyl-butyric acid
CID 23422377

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid (CID 3246177) is (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid is CSCC[C@@H](C(=O)O)N(C)C.
What is the InChIKey of (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is FLEXUHXAXRFRAU-LURJTMIESA-N. The full InChI is InChI=1S/C7H15NO2S/c1-8(2)6(7(9)10)4-5-11-3/h6H,4-5H2,1-3H3,(H,9,10)/t6-/m0/s1.
What are the key properties of (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid?
(2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 177.27 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(dimethylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 3246177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).