magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate)

C14H24MgN2O6S2 — CID 71587404

IUPACmagnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
SMILESCSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C7H13NO3S.Mg/c2*1-5(9)8-6(7(10)11)3-4-12-2;/h2*6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;+2/p-2/t2*6-;/m00./s1
InChIKeyRKTIGKJUTHIMNR-UAIGZDOSSA-L
MW404.79 g/mol
LogP-2.39
Rot. Bonds10

About magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate)

magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate) (PubChem CID 71587404) has the molecular formula C14H24MgN2O6S2 and a molecular weight of 404.79 g/mol. Its IUPAC name is magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate).

Molecular Properties

Compound Namemagnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
PubChem CID71587404
Molecular FormulaC14H24MgN2O6S2
Molecular Weight404.79 g/mol
Exact Mass404.09
IUPAC Namemagnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
SMILESCSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].[Mg+2]
InChIInChI=1S/2C7H13NO3S.Mg/c2*1-5(9)8-6(7(10)11)3-4-12-2;/h2*6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;+2/p-2/t2*6-;/m00./s1
InChIKeyRKTIGKJUTHIMNR-UAIGZDOSSA-L
XLogP-2.39
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.79
LogP ≤ 5-2.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate) 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 magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate)?
The IUPAC name of magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate) (CID 71587404) is magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate).
What is the SMILES notation for magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate)?
The canonical SMILES for magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate) is CSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].[Mg+2].
What is the InChIKey of magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate)?
The InChIKey is RKTIGKJUTHIMNR-UAIGZDOSSA-L. The full InChI is InChI=1S/2C7H13NO3S.Mg/c2*1-5(9)8-6(7(10)11)3-4-12-2;/h2*6H,3-4H2,1-2H3,(H,8,9)(H,10,11);/q;;+2/p-2/t2*6-;/m00./s1.
What are the key properties of magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate)?
magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate) has a molecular weight of 404.79 g/mol, XLogP of -2.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for magnesium bis((2S)-2-acetamido-4-methylsulfanylbutanoate) is sourced from PubChem (CID 71587404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).