(2R)-2-amino-2-(2-oxo-2,3-dihydro-1,3-oxazol-5-yl)acetic acid

• ChemBase ID: 128475
• Molecular Formular: C5H6N2O4
• Molecular Mass: 158.11214
• Monoisotopic Mass: 158.03275668
• SMILES: O=C(O)[C@H](N)c1c[nH]c(=O)o1
• Canonical SMILES: OC(=O)[C@@H](c1c[nH]c(=O)o1)N
• InChI: InChI=1S/C5H6N2O4/c6-3(4(8)9)2-1-7-5(10)11-2/h1,3H,6H2,(H,7,10)(H,8,9)/t3-/m1/s1
• InChIKey: ASBGWPLVVIASBE-GSVOUGTGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-2-(2-oxo-2,3-dihydro-1,3-oxazol-5-yl)acetic acid
• IUPAC Traditional name: (R)-amino(2-oxo-3H-1,3-oxazol-5-yl)acetic acid
• Synonyms: Muscazone

Database IDs

• CAS Number: 2255-39-2
• PubChem SID: 162222782
• PubChem CID: 92925; 20054976
• Chemspider ID: 16735919
• Wikipedia Title: Muscazone

CALCULATED PROPERTIES

• Acid pKa: 1.555644
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.5238397
• LogD (pH = 7.4): -3.630787
• Log P: -3.5228758
• Molar Refractivity: 33.245 cm^3
• Polarizability: 13.147214 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline solid
• Melting Point: 190 °C (decomp.)