oxalic acid benzyl (2S,3R)-2-amino-3-(benzyloxy)butanoate

• ChemBase ID: 288333
• Molecular Formular: C20H23NO7
• Molecular Mass: 389.39912
• Monoisotopic Mass: 389.14745208
• SMILES: N[C@@H]([C@H](OCc1ccccc1)C)C(=O)OCc1ccccc1.O=C(O)C(=O)O
• Canonical SMILES: N[C@H](C(=O)OCc1ccccc1)[C@H](OCc1ccccc1)C.OC(=O)C(=O)O
• InChI: InChI=1S/C18H21NO3.C2H2O4/c1-14(21-12-15-8-4-2-5-9-15)17(19)18(20)22-13-16-10-6-3-7-11-16;3-1(4)2(5)6/h2-11,14,17H,12-13,19H2,1H3;(H,3,4)(H,5,6)/t14-,17+;/m1./s1
• InChIKey: IIAVXHHGVJCFKI-CVLQQERVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid benzyl (2S,3R)-2-amino-3-(benzyloxy)butanoate
• IUPAC Traditional name: oxalic acid benzyl (2S,3R)-2-amino-3-(benzyloxy)butanoate
• Synonyms: H-Thr(Bzl)-Obzl oxalate (1:1)

Database IDs

• CAS Number: 15260-11-4
• MDL Number: MFCD02259508
• PubChem SID: 180673864
• PubChem CID: 46856342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7300706
• LogD (pH = 7.4): 2.934755
• Log P: 3.0289207
• Molar Refractivity: 85.2053 cm^3
• Polarizability: 33.950974 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%