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: [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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 56329-42-1
• MDL Number: MFCD04118310
• PubChem SID: 180673083
• PubChem CID: 71463889

CALCULATED PROPERTIES

• Acid pKa: 2.531921
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1895034
• LogD (pH = 7.4): -2.1923122
• Log P: -2.1893265
• Molar Refractivity: 48.4231 cm^3
• Polarizability: 14.955763 Å^3
• Polar Surface Area: 66.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%