2-amino-3-(5-tert-butyl-3-hydroxy-1,2-oxazol-4-yl)propanoic acid

• ChemBase ID: 131264
• Molecular Formular: C10H16N2O4
• Molecular Mass: 228.24504
• Monoisotopic Mass: 228.111007
• SMILES: CC(C)(C)c1c(c(no1)O)CC(C(=O)O)N
• Canonical SMILES: OC(=O)C(Cc1c(O)noc1C(C)(C)C)N
• InChI: InChI=1S/C10H16N2O4/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)
• InChIKey: PIXJURSCCVBKRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(5-tert-butyl-3-hydroxy-1,2-oxazol-4-yl)propanoic acid
• IUPAC Traditional name: 2-amino-3-(5-tert-butyl-3-hydroxy-1,2-oxazol-4-yl)propanoic acid
• Synonyms: (RS)-2-Amino-3-(3-hydroxy-5-tert-butylisoxazol-4-yl)propanoic acid; ATPA

Database IDs

• CAS Number: 83654-14-2
• MDL Number: MFCD01860864
• PubChem SID: 162225542; 24277951
• PubChem CID: 2253

CALCULATED PROPERTIES

• Acid pKa: 1.9818447
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1721889
• LogD (pH = 7.4): -2.2206168
• Log P: -1.0663023
• Molar Refractivity: 57.3961 cm^3
• Polarizability: 21.877165 Å^3
• Polar Surface Area: 109.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble10 mg/mL; H2O: soluble2.5 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... GRIK1(2897)rat ... Gria1(50592), Grik1(29559), Grin2a(24409)

DETAILS

Sigma Aldrich - A263

Biochem/physiol Actions
Selective kainate receptor agonist.