2-(diethylamino)-4-methylsulfanylbutanoic acid

C9H19NO2S — CID 60810851

IUPAC2-(diethylamino)-4-methylsulfanylbutanoic acid
SMILESCCN(CC)C(CCSC)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-4-10(5-2)8(9(11)12)6-7-13-3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyZHQHJDMOOKYVLW-UHFFFAOYSA-N
MW205.32 g/mol
LogP1.53
Rot. Bonds7

About 2-(diethylamino)-4-methylsulfanylbutanoic acid

2-(diethylamino)-4-methylsulfanylbutanoic acid (PubChem CID 60810851) has the molecular formula C9H19NO2S and a molecular weight of 205.32 g/mol. Its IUPAC name is 2-(diethylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-(diethylamino)-4-methylsulfanylbutanoic acid
PubChem CID60810851
Molecular FormulaC9H19NO2S
Molecular Weight205.32 g/mol
Exact Mass205.11
IUPAC Name2-(diethylamino)-4-methylsulfanylbutanoic acid
SMILESCCN(CC)C(CCSC)C(=O)O
InChIInChI=1S/C9H19NO2S/c1-4-10(5-2)8(9(11)12)6-7-13-3/h8H,4-7H2,1-3H3,(H,11,12)
InChIKeyZHQHJDMOOKYVLW-UHFFFAOYSA-N
XLogP1.53
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N,N-Dimethyl-L-Methionine
CID 3246177
2-(Dimethylamino)-4-(methylsulfanyl)butanoic acid
CID 239834
(RS)-2-Amino-4-{2-[(carboxymethyl)(methyl)amino]ethylthio}-butanoic Acid
CID 44158177
N-butyl-l-methionine
CID 44293695
2-Amino-4-[3-[carboxymethyl(methyl)amino]propylsulfanyl]butanoic acid
CID 44157852
2-[2-(3-Amino-3-carboxypropyl)sulfanylethyl-dimethylazaniumyl]acetate
CID 44583004
2-[3-(3-Amino-3-carboxypropyl)sulfanylpropyl-dimethylazaniumyl]acetate
CID 44583005
N(2)-(1-Carboxyethyl)methionine
CID 127345
(2R)-2-(dimethylamino)-4-(methylsulfanyl)butanoic acid
CID 92172295
(2S)-2-(dimethylamino)-4-methanesulfinylbutanoic acid
CID 163337777
N,N,N-Trimethylmethionine
CID 49866512
(2S)-2-[(1-carboxyethyl)amino]-4-(methylsulfanyl)butanoic acid
CID 21120840

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-(diethylamino)-4-methylsulfanylbutanoic acid (CID 60810851) is 2-(diethylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-(diethylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-(diethylamino)-4-methylsulfanylbutanoic acid is CCN(CC)C(CCSC)C(=O)O.
What is the InChIKey of 2-(diethylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is ZHQHJDMOOKYVLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19NO2S/c1-4-10(5-2)8(9(11)12)6-7-13-3/h8H,4-7H2,1-3H3,(H,11,12).
What are the key properties of 2-(diethylamino)-4-methylsulfanylbutanoic acid?
2-(diethylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 205.32 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 60810851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).