(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid

C6H13NO2S — CID 10329618

IUPAC(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid
SMILESCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1
InChIKeyXSMLYGQTOGLZDA-BYPYZUCNSA-N
MW163.24 g/mol
LogP0.54
Rot. Bonds3

About (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid

(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid (PubChem CID 10329618) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid
PubChem CID10329618
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid
SMILESCSC(C)(C)[C@@H](N)C(=O)O
InChIInChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1
InChIKeyXSMLYGQTOGLZDA-BYPYZUCNSA-N
XLogP0.54
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid (CID 10329618) is (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid is CSC(C)(C)[C@@H](N)C(=O)O.
What is the InChIKey of (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid?
The InChIKey is XSMLYGQTOGLZDA-BYPYZUCNSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid?
(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid has a molecular weight of 163.24 g/mol, XLogP of 0.54, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid is sourced from PubChem (CID 10329618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).