tert-butyl N-[(2R)-3-hydroxy-1,1-diphenylpropan-2-yl]carbamate

• ChemBase ID: 77735
• Molecular Formular: C20H25NO3
• Molecular Mass: 327.4174
• Monoisotopic Mass: 327.18344367
• SMILES: N(C(=O)OC(C)(C)C)[C@H](C(c1ccccc1)c1ccccc1)CO
• Canonical SMILES: OC[C@@H](C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO3/c1-20(2,3)24-19(23)21-17(14-22)18(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17-18,22H,14H2,1-3H3,(H,21,23)/t17-/m0/s1
• InChIKey: OGVCRJDQGBIHAG-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-3-hydroxy-1,1-diphenylpropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-3-hydroxy-1,1-diphenylpropan-2-yl]carbamate
• Synonyms: (S)-2-Amino-3,3-diphenylpropan-1-ol, N-BOC protected; 3-Phenyl-L-phenylalaninol, N-BOC protected 98%; N-(tert-Butoxycarbonyl)-β-phenyl-D-phenylalaninol; N-(叔丁氧基羰基)-β-苯基-D-苯基丙氨醇

Database IDs

• CAS Number: 155836-47-8; 155836-48-9
• MDL Number: MFCD05865075
• PubChem SID: 162042604
• PubChem CID: 20055630

CALCULATED PROPERTIES

• Acid pKa: 14.245532
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7482147
• LogD (pH = 7.4): 3.7482147
• Log P: 3.7482147
• Molar Refractivity: 94.6885 cm^3
• Polarizability: 37.174408 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 114-116 °C(lit.); 114-116°C
• Optical Rotation: [α]22/D -21°, c = 1 in methanol

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: (C6H5)2CHCH[NHCO2C(CH3)3]CH2OH

DETAILS

Sigma Aldrich - 494739

Packaging
500 mg in glass bottle