zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate

C5H11NO6S2Zn — CID 22849947

IUPACzinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate
SMILESCSCC[C@H](N)C(=O)O.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2/t4-;;/m0../s1
InChIKeyROUREIAZUKQVBD-FHNDMYTFSA-L
MW310.67 g/mol
LogP-1.19
Rot. Bonds4

About zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate

zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate (PubChem CID 22849947) has the molecular formula C5H11NO6S2Zn and a molecular weight of 310.67 g/mol. Its IUPAC name is zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate.

Molecular Properties

Compound Namezinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate
PubChem CID22849947
Molecular FormulaC5H11NO6S2Zn
Molecular Weight310.67 g/mol
Exact Mass308.93
IUPAC Namezinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate
SMILESCSCC[C@H](N)C(=O)O.O=S(=O)([O-])[O-].[Zn+2]
InChIInChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2/t4-;;/m0../s1
InChIKeyROUREIAZUKQVBD-FHNDMYTFSA-L
XLogP-1.19
TPSA143.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.67
LogP ≤ 5-1.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate?
The IUPAC name of zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate (CID 22849947) is zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate.
What is the SMILES notation for zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate?
The canonical SMILES for zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate is CSCC[C@H](N)C(=O)O.O=S(=O)([O-])[O-].[Zn+2].
What is the InChIKey of zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate?
The InChIKey is ROUREIAZUKQVBD-FHNDMYTFSA-L. The full InChI is InChI=1S/C5H11NO2S.H2O4S.Zn/c1-9-3-2-4(6)5(7)8;1-5(2,3)4;/h4H,2-3,6H2,1H3,(H,7,8);(H2,1,2,3,4);/q;;+2/p-2/t4-;;/m0../s1.
What are the key properties of zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate?
zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate has a molecular weight of 310.67 g/mol, XLogP of -1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for zinc;(2S)-2-amino-4-methylsulfanylbutanoic acid;sulfate is sourced from PubChem (CID 22849947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).