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56329-42-1 molecular structure
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zinc(2+) ion (2S)-2-amino-4-(methylsulfanyl)butanoate hydrogen sulfate

ChemBase ID: 287552
Molecular Formular: C5H11NO6S2Zn
Molecular Mass: 310.65394
Monoisotopic Mass: 308.93192108
SMILES and InChIs

SMILES:
[Zn+2].[O-]C(=O)[C@@H](N)CCSC.[O-]S(=O)(=O)O
Canonical SMILES:
[O-]S(=O)(=O)O.CSCC[C@@H](C(=O)[O-])N.[Zn+2]
InChI:
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
InChIKey:
ROUREIAZUKQVBD-FHNDMYTFSA-L

Cite this record

CBID:287552 http://www.chembase.cn/molecule-287552.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
zinc(2+) ion (2S)-2-amino-4-(methylsulfanyl)butanoate hydrogen sulfate
IUPAC Traditional name
zinc(2+) ion L-methioninate hydrogensulfate
Synonyms
(S)-((2-Amino-4-(methylthio)butanoyl)oxy)zinc(II) hydrogensulfate
CAS Number
56329-42-1
MDL Number
MFCD04118310
PubChem SID
180673083
PubChem CID
71463889

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD157215 Please log in.
Data Source Data ID
PubChem 71463889 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.531921  H Acceptors
H Donor LogD (pH = 5.5) -2.1895034 
LogD (pH = 7.4) -2.1923122  Log P -2.1893265 
Molar Refractivity 48.4231 cm3 Polarizability 14.955763 Å3
Polar Surface Area 66.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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