(2R)-2-amino-2-carboxyethaneselenonyl

• ChemBase ID: 2180
• Molecular Formular: C3H6NO4Se
• Molecular Mass: 199.04404
• Monoisotopic Mass: 199.94620368
• SMILES: N[C@@H](C[Se](=O)=O)C(=O)O
• Canonical SMILES: O=[Se](=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C3H6NO4Se/c4-2(3(5)6)1-9(7)8/h2H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: CFDIKEIPXZDMLP-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-carboxyethaneselenonyl
• IUPAC Traditional name: (2R)-2-amino-2-carboxyethaneselenonyl
• Synonyms: Dioxyselenocysteine

Database IDs

• PubChem SID: 160965633; 46506335
• PubChem CID: 17754171

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.0490099
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -4.4517107
• LogD (pH = 7.4): -4.5902815
• Log P: -4.4499164
• Molar Refractivity: 35.2295 cm^3
• Polarizability: 10.077967 Å^3
• Polar Surface Area: 97.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.2
• LOG S: 0.03
• Solubility (Water): 2.15e+02 g/l

DETAILS

DrugBank - DB02442

Drug information: experimental