2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid

C8H17NO2S — CID 112661463

IUPAC2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid
SMILESCSCCN(C)CC(C)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-7(8(10)11)6-9(2)4-5-12-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyNRJXWJJFJYZKKY-UHFFFAOYSA-N
MW191.30 g/mol
LogP1.00
Rot. Bonds6

About 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid

2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid (PubChem CID 112661463) has the molecular formula C8H17NO2S and a molecular weight of 191.30 g/mol. Its IUPAC name is 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid
PubChem CID112661463
Molecular FormulaC8H17NO2S
Molecular Weight191.30 g/mol
Exact Mass191.10
IUPAC Name2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid
SMILESCSCCN(C)CC(C)C(=O)O
InChIInChI=1S/C8H17NO2S/c1-7(8(10)11)6-9(2)4-5-12-3/h7H,4-6H2,1-3H3,(H,10,11)
InChIKeyNRJXWJJFJYZKKY-UHFFFAOYSA-N
XLogP1.00
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.30
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoate
CID 106484387
N'-hydroxy-2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanimidamide
CID 103954998
N-methyl-2-methylsulfanyl-N-(2-methylsulfanylethyl)ethanamine
CID 72665446
3-[methyl(2-methylsulfanylethyl)amino]propane-1,2-diol
CID 112706126
3-[(3-cyano-3-methylbutyl)-methylamino]-2-methylpropanoic acid
CID 65250665
2-methyl-3-[methyl-[2-(N-methylanilino)ethyl]amino]propanoic acid
CID 122120299
2-methyl-3-[methyl-[2-methyl-3-(methylamino)-3-oxopropyl]amino]propanoic acid
CID 106916265
3-[[3-(cyclopropylamino)-3-oxopropyl]-methylamino]-2-methylpropanoic acid
CID 62628133
2-methyl-3-[methyl-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]propanoic acid
CID 112662858
1-[methyl(3-methylsulfanylpropyl)amino]propan-2-ol
CID 115665602
2,2-dimethoxy-N-methyl-N-(2-methylsulfanylethyl)ethanamine
CID 112661895
3-[2,2-diethylbutyl(methyl)amino]-2-methylpropanoic acid
CID 122047170

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid?
The IUPAC name of 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid (CID 112661463) is 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid is CSCCN(C)CC(C)C(=O)O.
What is the InChIKey of 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid?
The InChIKey is NRJXWJJFJYZKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S/c1-7(8(10)11)6-9(2)4-5-12-3/h7H,4-6H2,1-3H3,(H,10,11).
What are the key properties of 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid?
2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid has a molecular weight of 191.30 g/mol, XLogP of 1.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[methyl(2-methylsulfanylethyl)amino]propanoic acid is sourced from PubChem (CID 112661463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).