(2S)-2-amino-3-(3-methyl-1,2-oxazol-5-yl)propanoic acid

• ChemBase ID: 798727
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: N[C@@H](Cc1onc(c1)C)C(=O)O
• Canonical SMILES: Cc1cc(on1)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C7H10N2O3/c1-4-2-5(12-9-4)3-6(8)7(10)11/h2,6H,3,8H2,1H3,(H,10,11)/t6-/m0/s1
• InChIKey: ZVQYDFQJRNUCEW-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(3-methyl-1,2-oxazol-5-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(3-methyl-1,2-oxazol-5-yl)propanoic acid
• Synonyms: 3-(3-methyl-5-isoxazolyl)alanine

Database IDs

• CAS Number: 100959-34-0

CALCULATED PROPERTIES

• Acid pKa: 1.8603044
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.9975543
• LogD (pH = 7.4): -3.0059586
• Log P: -2.997662
• Molar Refractivity: 41.1377 cm^3
• Polarizability: 15.7475 Å^3
• Polar Surface Area: 89.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%