tert-butyl N-[(2S,3S)-3-(benzyloxy)-1-hydroxybutan-2-yl]carbamate

• ChemBase ID: 298156
• Molecular Formular: C16H25NO4
• Molecular Mass: 295.374
• Monoisotopic Mass: 295.17835829
• SMILES: C[C@@H]([C@H](CO)NC(=O)OC(C)(C)C)OCc1ccccc1
• Canonical SMILES: OC[C@@H]([C@@H](OCc1ccccc1)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H25NO4/c1-12(20-11-13-8-6-5-7-9-13)14(10-18)17-15(19)21-16(2,3)4/h5-9,12,14,18H,10-11H2,1-4H3,(H,17,19)/t12-,14-/m0/s1
• InChIKey: RXDBGDZAKNELGW-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S,3S)-3-(benzyloxy)-1-hydroxybutan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S,3S)-3-(benzyloxy)-1-hydroxybutan-2-yl]carbamate
• Synonyms: N-Boc-Thr(Bzl)-ol; N-Boc-O-benzyl-D-threoninol; (2S,3S)-2-(Boc-amino)-3-benzyloxy-1-butanol; tert-Butyl ((2S,3S)-3-(benzyloxy)-1-hydroxybutan-2-yl)carbaMate; (2S,3S)-2-(Boc-氨基)-3-苄氧基-1-丁醇

Database IDs

• CAS Number: 168034-31-9
• MDL Number: MFCD00235949
• PubChem SID: 180683687
• PubChem CID: 11130210

CALCULATED PROPERTIES

• Acid pKa: 13.976639
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3303761
• LogD (pH = 7.4): 2.3303761
• Log P: 2.3303761
• Molar Refractivity: 80.8292 cm^3
• Polarizability: 31.959274 Å^3
• Polar Surface Area: 67.79 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%