2-amino-3-(5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid

• ChemBase ID: 125845
• Molecular Formular: C7H10N2O4
• Molecular Mass: 186.1653
• Monoisotopic Mass: 186.06405681
• SMILES: O=c1c(c(o[nH]1)C)CC(N)C(=O)O
• Canonical SMILES: OC(=O)C(Cc1c(C)o[nH]c1=O)N
• InChI: InChI=1S/C7H10N2O4/c1-3-4(6(10)9-13-3)2-5(8)7(11)12/h5H,2,8H2,1H3,(H,9,10)(H,11,12)
• InChIKey: UUDAMDVQRQNNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(5-methyl-3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid
• IUPAC Traditional name: AMPA
• Synonyms: AMPA

Database IDs

• CAS Number: 77521-29-0
• PubChem SID: 162220190
• PubChem CID: 1221
• CHEMBL: 276815
• Chemspider ID: 1184
• DrugBank ID: DB02057
• KEGG ID: C11033
• MeSH Name: AMPA
• Wikipedia Title: AMPA

CALCULATED PROPERTIES

• Acid pKa: 1.8960031
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.5571249
• LogD (pH = 7.4): -4.28648
• Log P: -3.4394352
• Molar Refractivity: 43.2702 cm^3
• Polarizability: 16.755434 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true