(2R)-2-amino-3-[(methylmercurio)sulfanyl]propanoic acid

• ChemBase ID: 2468
• Molecular Formular: C4H9HgNO2S
• Molecular Mass: 335.77476
• Monoisotopic Mass: 337.00604253
• SMILES: C[Hg]SC[C@H](N)C(=O)O
• Canonical SMILES: C[Hg]SC[C@@H](C(=O)O)N
• InChI: InChI=1S/C3H7NO2S.CH3.Hg/c4-2(1-7)3(5)6;;/h2,7H,1,4H2,(H,5,6);1H3;/q;;+1/p-1/t2-;;/m0../s1
• InChIKey: OMYFBIZVJYGJJA-JIZZDEOASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(methylmercurio)sulfanyl]propanoic acid
• IUPAC Traditional name: S-(methylmercury)-L-cysteine
• Synonyms: S-(Methylmercury)-L-Cysteine

Database IDs

• PubChem SID: 160965918; 46505119
• PubChem CID: 46936479; 49866810

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.7592206
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.402192
• LogD (pH = 7.4): -3.4078586
• Log P: -3.4022713
• Molar Refractivity: 33.216 cm^3
• Polarizability: 20.76755 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.35
• LOG S: -1.22
• Solubility (Water): 2.02e+01 g/l

DETAILS

DrugBank - DB02750

Drug information: experimental