(2R)-2-amino-3-(selanylsulfanyl)propanoic acid

• ChemBase ID: 2753
• Molecular Formular: C3H7NO2SSe
• Molecular Mass: 200.11818
• Monoisotopic Mass: 200.93627047
• SMILES: N[C@@H](CS[SeH])C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CS[SeH]
• InChI: InChI=1S/C3H7NO2SSe/c4-2(1-7-8)3(5)6/h2,8H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: KRUPEGHZMWTFPP-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(selanylsulfanyl)propanoic acid
• IUPAC Traditional name: @S-selanyl cysteine
• Synonyms: S-Selanyl Cysteine

Database IDs

• PubChem SID: 46506767; 160966201
• PubChem CID: 17753926; 46936565

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.1709679
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.6527612
• LogD (pH = 7.4): -3.6608877
• Log P: -3.6527228
• Molar Refractivity: 41.3508 cm^3
• Polarizability: 11.85112 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.89
• LOG S: -0.54
• Solubility (Water): 5.75e+01 g/l

DETAILS

DrugBank - DB03049

Drug information: experimental