bis(2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid) trihydrate

• ChemBase ID: 73951
• Molecular Formular: C18H30N4O15
• Molecular Mass: 542.4486
• Monoisotopic Mass: 542.17076628
• SMILES: n1c(OCC(=O)O)c(c(o1)C)CC(C(=O)O)N.O.O.O.n1c(c(c(o1)C)CC(C(=O)O)N)OCC(=O)O
• Canonical SMILES: OC(=O)COc1noc(c1CC(C(=O)O)N)C.OC(=O)COc1noc(c1CC(C(=O)O)N)C.O.O.O
• InChI: InChI=1S/2C9H12N2O6.3H2O/c2*1-4-5(2-6(10)9(14)15)8(11-17-4)16-3-7(12)13;;;/h2*6H,2-3,10H2,1H3,(H,12,13)(H,14,15);3*1H2
• InChIKey: USUJSFZGKHCJBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid) trihydrate
• IUPAC Traditional name: bis(2-amino-3-[3-(carboxymethoxy)-5-methyl-1,2-oxazol-4-yl]propanoic acid) trihydrate
• Synonyms: (+/-)-2-Amino-3-[3-(carboxymethoxy)-5-methylisoxazol-4-yl]propanoic acid sesquihydrate

Database IDs

• CAS Number: 209977-56-0
• MDL Number: MFCD00269875
• PubChem SID: 162038870
• PubChem CID: 45933790

CALCULATED PROPERTIES

• Acid pKa: 1.6104454
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -4.6726613
• LogD (pH = 7.4): -6.0808473
• Log P: -2.8295426
• Molar Refractivity: 54.5693 cm^3
• Polarizability: 20.836342 Å^3
• Polar Surface Area: 135.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230(dec.)°C

Safety Information

• Storage Warning: Irritant/Store at -20°C

DETAILS

Apollo Scientific Ltd - OR0315T

A selective inhibitor of [3H]-AMPA binding in rat membranes. (Racemic mixture)