(2R)-2-amino-4-methaneseleninylbutanoic acid

• ChemBase ID: 2667
• Molecular Formular: C5H11NO3Se
• Molecular Mass: 212.10574
• Monoisotopic Mass: 212.99041422
• SMILES: C[Se](=O)CC[C@@H](N)C(=O)O
• Canonical SMILES: C[Se](=O)CC[C@H](C(=O)O)N
• InChI: InChI=1S/C5H11NO3Se/c1-10(9)3-2-4(6)5(7)8/h4H,2-3,6H2,1H3,(H,7,8)/t4-,10?/m1/s1
• InChIKey: KGXZPWNBFWCDRF-CQIZIWTCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-methaneseleninylbutanoic acid
• IUPAC Traditional name: @selenomethionine selenoxide
• Synonyms: Selenomethionine Selenoxide

Database IDs

• PubChem SID: 46505728; 160966116
• PubChem CID: 46936538

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5960824
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -4.0143814
• LogD (pH = 7.4): -4.021397
• Log P: -4.014408
• Molar Refractivity: 44.7353 cm^3
• Polarizability: 13.020023 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -2.89
• LOG S: -0.31
• Solubility (Water): 1.05e+02 g/l

DETAILS

DrugBank - DB02958

Drug information: experimental