tert-butyl N-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]carbamate

• ChemBase ID: 158101
• Molecular Formular: C20H23NO3
• Molecular Mass: 325.40152
• Monoisotopic Mass: 325.1677936
• SMILES: CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C20H23NO3/c1-20(2,3)24-19(23)21-17(14-15-10-6-4-7-11-15)18(22)16-12-8-5-9-13-16/h4-13,17H,14H2,1-3H3,(H,21,23)/t17-/m0/s1
• InChIKey: ACUYZILXZGMZSY-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2S)-1-oxo-1,3-diphenylpropan-2-yl]carbamate
• Synonyms: (S)-2-(Boc-amino)-1,3-diphenyl-1-propanone; (S)-2-(Boc-氨基)-1,3-二苯基-1-丙酮

Database IDs

• MDL Number: MFCD01074687
• Beilstein Number: 8002474
• PubChem SID: 162252237; 24845026
• PubChem CID: 2756032

CALCULATED PROPERTIES

• Acid pKa: 13.630799
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3239517
• LogD (pH = 7.4): 4.3239512
• Log P: 4.3239517
• Molar Refractivity: 93.8064 cm^3
• Polarizability: 36.60746 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C20H23NO3