benzyl (2S,3R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate

• ChemBase ID: 295846
• Molecular Formular: C19H21NO5
• Molecular Mass: 343.37374
• Monoisotopic Mass: 343.14197278
• SMILES: C[C@H]([C@@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1)O
• Canonical SMILES: O=C(N[C@H](C(=O)OCc1ccccc1)[C@H](O)C)OCc1ccccc1
• InChI: InChI=1S/C19H21NO5/c1-14(21)17(18(22)24-12-15-8-4-2-5-9-15)20-19(23)25-13-16-10-6-3-7-11-16/h2-11,14,17,21H,12-13H2,1H3,(H,20,23)/t14-,17+/m1/s1
• InChIKey: VBKUVUJWFDXTMS-PBHICJAKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S,3R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate
• IUPAC Traditional name: benzyl (2S,3R)-2-{[(benzyloxy)carbonyl]amino}-3-hydroxybutanoate
• Synonyms: N-Cbz-L-Threonine benzyl ester; Z-Thr-OBzl; N-Benzyloxycarbonyl-L-threonine benzyl ester; N-苄氧羰基-L-苏氨酸苄酯

Database IDs

• CAS Number: 16597-50-5
• MDL Number: MFCD00077041
• PubChem SID: 180681377
• PubChem CID: 7018808

CALCULATED PROPERTIES

• Acid pKa: 13.149757
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8239317
• LogD (pH = 7.4): 2.823931
• Log P: 2.8239317
• Molar Refractivity: 91.5215 cm^3
• Polarizability: 36.10382 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-82°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 99%