benzyl N-[(2S)-1-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropan-2-yl]carbamate

• ChemBase ID: 156294
• Molecular Formular: C24H25NO5S
• Molecular Mass: 439.524
• Monoisotopic Mass: 439.14534391
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@@H](Cc1ccccc1)COS(=O)(=O)c1ccc(cc1)C)OCc1ccccc1
• InChI: InChI=1S/C24H25NO5S/c1-19-12-14-23(15-13-19)31(27,28)30-18-22(16-20-8-4-2-5-9-20)25-24(26)29-17-21-10-6-3-7-11-21/h2-15,22H,16-18H2,1H3,(H,25,26)/t22-/m0/s1
• InChIKey: BHNNSMYTMZUXLZ-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl N-[(2S)-1-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropan-2-yl]carbamate
• IUPAC Traditional name: benzyl N-[(2S)-1-[(4-methylbenzenesulfonyl)oxy]-3-phenylpropan-2-yl]carbamate
• Synonyms: (S)-2-(Z-amino)-3-phenylpropyl p-toluenesulfonate; Z-L-phenylalaninol O-(p-toluenesulfonate); (S)-2-(Z-氨基)-3-苯丙基对甲苯磺酸酯; Z-L-苯丙氨醇 O-(对甲苯磺酸酯)

Database IDs

• CAS Number: 194935-55-2
• MDL Number: MFCD01862838
• Beilstein Number: 7836320
• PubChem SID: 24845501; 162250432
• PubChem CID: 16211040

CALCULATED PROPERTIES

• Acid pKa: 13.712759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.484063
• LogD (pH = 7.4): 5.4840627
• Log P: 5.484063
• Molar Refractivity: 118.8716 cm^3
• Polarizability: 47.208855 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C24H25NO5S