4-methylbenzene-1-sulfonic acid benzyl (2R)-2-amino-3-phenylpropanoate

• ChemBase ID: 293586
• Molecular Formular: C23H25NO5S
• Molecular Mass: 427.5133
• Monoisotopic Mass: 427.14534391
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.[C@@H](N)(Cc1ccccc1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C([C@@H](Cc1ccccc1)N)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C16H17NO2.C7H8O3S/c17-15(11-13-7-3-1-4-8-13)16(18)19-12-14-9-5-2-6-10-14;1-6-2-4-7(5-3-6)11(8,9)10/h1-10,15H,11-12,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m1./s1
• InChIKey: ZLZGBBIPWXUQST-XFULWGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl (2R)-2-amino-3-phenylpropanoate
• IUPAC Traditional name: toluenesulfonic acid benzyl (2R)-2-amino-3-phenylpropanoate
• Synonyms: H-D-Phe-OBzl Tos

Database IDs

• CAS Number: 28607-46-7
• MDL Number: MFCD00066129
• PubChem SID: 180679117
• PubChem CID: 44629866

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.479384
• LogD (pH = 7.4): 2.8121161
• Log P: 2.9479823
• Molar Refractivity: 74.498 cm^3
• Polarizability: 29.592136 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%