2-amino-4-(ethylselanyl)butanoic acid

• ChemBase ID: 177731
• Molecular Formular: C6H13NO2Se
• Molecular Mass: 210.13292
• Monoisotopic Mass: 211.01114966
• SMILES: CC[Se]CCC(N)C(=O)O
• Canonical SMILES: CC[Se]CCC(C(=O)O)N
• InChI: InChI=1S/C6H13NO2Se/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)
• InChIKey: ALIZQKUHKVLOFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(ethylselanyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(ethylselanyl)butanoic acid
• Synonyms: 2-Amino-4-(ethylseleno)butanoic Acid; DL-Selenoethionine; Selenoethionine; Seleno-D,L-ethionine

Database IDs

• CAS Number: 2578-27-0
• PubChem SID: 164233641
• PubChem CID: 145924

CALCULATED PROPERTIES

• Acid pKa: 1.6995739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0668366
• LogD (pH = 7.4): -3.0696871
• Log P: -3.0668812
• Molar Refractivity: 47.7052 cm^3
• Polarizability: 14.031576 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Boiling Methanol; Hot Water; Hydrochloric Acid (aq)
• Apperance: Off-White Solid
• Melting Point: 247-250°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: Store in freezer

DETAILS

Toronto Research Chemicals - S250000

Used as a substrate for methionine adenosyltransferase from rat liver.

REFERENCES

• Lombardini, J.B., et al.: Biochem. Pharmacol., 32(3)
• 489 (3)
• Kajander, E., et al.: Cancer Res., 46 (3)
• 2866 (3)
• Kajander, E., et al.: Biochem. J., 267 (3)
• 767 (1990)