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

C14H24N2O6S2Zn — CID 24847734

IUPACzinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
SMILESCSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C7H13NO3S.Zn/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
InChIKeyGZQSITXQBLWAKJ-UAIGZDOSSA-L
MW445.88 g/mol
LogP-2.01
Rot. Bonds10

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

zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate) (PubChem CID 24847734) has the molecular formula C14H24N2O6S2Zn and a molecular weight of 445.88 g/mol. Its IUPAC name is zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate).

Molecular Properties

Compound Namezinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
PubChem CID24847734
Molecular FormulaC14H24N2O6S2Zn
Molecular Weight445.88 g/mol
Exact Mass444.04
IUPAC Namezinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)
SMILESCSCC[C@H](NC(C)=O)C(=O)[O-].CSCC[C@H](NC(C)=O)C(=O)[O-].[Zn+2]
InChIInChI=1S/2C7H13NO3S.Zn/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
InChIKeyGZQSITXQBLWAKJ-UAIGZDOSSA-L
XLogP-2.01
TPSA138.46 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.88
LogP ≤ 5-2.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

tetrakis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 154734792
bis((2S)-2-acetamido-4-methylsulfanylbutanoate);manganese(2+)
CID 71587405
(2R)-2-acetamido-4-methylsulfanylbutanoic acid
CID 6991987
magnesium bis((2S)-2-(hydroxyamino)-4-methylsulfanylbutanoate)
CID 141025880
CID 170843089
CID 170843089
(2S)-2-[[(2R)-2-acetamido-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoate
CID 2282617
(2S)-2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]-4-methylsulfanylbutanoic acid
CID 161310625
(2S)-2-azaniumyl-5-[[(1S)-1-carboxylato-3-methylsulfanylpropyl]amino]-5-oxopentanoate
CID 7009566
(2R)-2-acetamidohexanoate
CID 6995105
disodium;2-acetamidopentanedioate
CID 18539436
sodium (2S)-2-(hexanoylamino)-4-methylsulfanylbutanoate
CID 141400638
(2S)-2-acetamido-4-methylsulfanylbutanoic acid;2-amino-4-methylsulfanylbutanoic acid
CID 87569304

Frequently Asked Questions

What is the IUPAC name of zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)?
The IUPAC name of zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate) (CID 24847734) is zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate).
What is the SMILES notation for zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)?
The canonical SMILES for zinc 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-].[Zn+2].
What is the InChIKey of zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)?
The InChIKey is GZQSITXQBLWAKJ-UAIGZDOSSA-L. The full InChI is InChI=1S/2C7H13NO3S.Zn/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 zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate)?
zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate) has a molecular weight of 445.88 g/mol, XLogP of -2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for zinc bis((2S)-2-acetamido-4-methylsulfanylbutanoate) is sourced from PubChem (CID 24847734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).