(3S)-2-amino-3-(benzyloxy)butanoic acid

• ChemBase ID: 106110
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: C[C@H](OCc1ccccc1)C(N)C(=O)O
• Canonical SMILES: C[C@@H](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)/t8-,10?/m0/s1
• InChIKey: ONOURAAVVKGJNM-PEHGTWAWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-2-amino-3-(benzyloxy)butanoic acid
• IUPAC Traditional name: (3S)-2-amino-3-(benzyloxy)butanoic acid
• Synonyms: H-Thr(Bzl)-OH; O-BENZYL-L-THREONINE

Database IDs

• PubChem SID: 162105366
• PubChem CID: 71300126

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

DETAILS

MP Biomedicals - 02199101

(H-Thr(Bzl)-OH)