2-amino-3-(benzyloxy)butanoic acid

• ChemBase ID: 132671
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: CC(C(C(=O)O)N)OCc1ccccc1
• Canonical SMILES: CC(C(C(=O)O)N)OCc1ccccc1
• InChI: InChI=1S/C11H15NO3/c1-8(10(12)11(13)14)15-7-9-5-3-2-4-6-9/h2-6,8,10H,7,12H2,1H3,(H,13,14)
• InChIKey: ONOURAAVVKGJNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-(benzyloxy)butanoic acid
• IUPAC Traditional name: 2-amino-3-(benzyloxy)butanoic acid
• Synonyms: O-Benzyl-L-threonine hydrochloride

Database IDs

• CAS Number: 4378-10-3
• MDL Number: MFCD00235875
• PubChem SID: 162226948; 24891518
• PubChem CID: 4378738

CALCULATED PROPERTIES

• Acid pKa: 2.3359416
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1024874
• LogD (pH = 7.4): -1.1150466
• Log P: -1.102677
• Molar Refractivity: 55.8236 cm^3
• Polarizability: 22.266666 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3