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

• ChemBase ID: 102686
• Molecular Formular: C23H25NO5S
• Molecular Mass: 427.5133
• Monoisotopic Mass: 427.14534391
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](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-;/m0./s1
• InChIKey: ZLZGBBIPWXUQST-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-3-phenylpropanoate
• IUPAC Traditional name: p-toluenesulfonic acid benzyl (2S)-2-amino-3-phenylpropanoate; toluenesulfonic acid benzyl (2S)-2-amino-3-phenylpropanoate
• Synonyms: PHENYLALANINE BENZYL ESTER; L-Phenylalanine benzyl ester p-toluenesulfonate salt

Database IDs

• CAS Number: 1738-78-9
• EC Number: 217-096-7
• MDL Number: MFCD00066130
• PubChem SID: 162088167
• PubChem CID: 12636207

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

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

DETAILS

MP Biomedicals - 02102619

p-Toluenesulfonate
Crystalline