benzyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate

• ChemBase ID: 288691
• Molecular Formular: C17H19NO3
• Molecular Mass: 285.33766
• Monoisotopic Mass: 285.13649347
• SMILES: OCC[C@H](NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: OCC[C@@H](c1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C17H19NO3/c19-12-11-16(15-9-5-2-6-10-15)18-17(20)21-13-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2,(H,18,20)/t16-/m0/s1
• InChIKey: LHJCROXNTSGDSP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate
• IUPAC Traditional name: benzyl N-[(1S)-3-hydroxy-1-phenylpropyl]carbamate
• Synonyms: (S)-Cbz-3-Amino-3-phenylpropan-1-ol

Database IDs

• CAS Number: 869468-32-6
• PubChem SID: 180674222
• PubChem CID: 11550966

CALCULATED PROPERTIES

• LogD (pH = 7.4): 2.6912498
• Log P: 2.6912498
• Molar Refractivity: 81.0393 cm^3
• Polarizability: 31.641409 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• H Donor: 2
• LogD (pH = 5.5): 2.6912498
• Acid pKa: 14.244422
• H Acceptors: 2

PROPERTIES

Product Information

• Purity: 95+%