4-acetamido-3-methyl-3-methylsulfanylbutanoic acid

C8H15NO3S — CID 59121453

IUPAC4-acetamido-3-methyl-3-methylsulfanylbutanoic acid
SMILESCSC(C)(CNC(C)=O)CC(=O)O
InChIInChI=1S/C8H15NO3S/c1-6(10)9-5-8(2,13-3)4-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyWYJXJMUVRLOROV-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.72
Rot. Bonds5

About 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid

4-acetamido-3-methyl-3-methylsulfanylbutanoic acid (PubChem CID 59121453) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name4-acetamido-3-methyl-3-methylsulfanylbutanoic acid
PubChem CID59121453
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name4-acetamido-3-methyl-3-methylsulfanylbutanoic acid
SMILESCSC(C)(CNC(C)=O)CC(=O)O
InChIInChI=1S/C8H15NO3S/c1-6(10)9-5-8(2,13-3)4-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12)
InChIKeyWYJXJMUVRLOROV-UHFFFAOYSA-N
XLogP0.72
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid?
The IUPAC name of 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid (CID 59121453) is 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid.
What is the SMILES notation for 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid?
The canonical SMILES for 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid is CSC(C)(CNC(C)=O)CC(=O)O.
What is the InChIKey of 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid?
The InChIKey is WYJXJMUVRLOROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-6(10)9-5-8(2,13-3)4-7(11)12/h4-5H2,1-3H3,(H,9,10)(H,11,12).
What are the key properties of 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid?
4-acetamido-3-methyl-3-methylsulfanylbutanoic acid has a molecular weight of 205.28 g/mol, XLogP of 0.72, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-acetamido-3-methyl-3-methylsulfanylbutanoic acid is sourced from PubChem (CID 59121453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).