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

• ChemBase ID: 102824
• Molecular Formular: C23H25NO6S
• Molecular Mass: 443.5127
• Monoisotopic Mass: 443.14025853
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C([C@H](Cc1ccc(cc1)O)N)OCc1ccccc1.Cc1ccc(cc1)S(=O)(=O)O
• InChI: InChI=1S/C16H17NO3.C7H8O3S/c17-15(10-12-6-8-14(18)9-7-12)16(19)20-11-13-4-2-1-3-5-13;1-6-2-4-7(5-3-6)11(8,9)10/h1-9,15,18H,10-11,17H2;2-5H,1H3,(H,8,9,10)/t15-;/m0./s1
• InChIKey: PJGVHBLZZQDFFM-RSAXXLAASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: p-toluenesulfonic acid benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate; toluenesulfonic acid benzyl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• Synonyms: L-TYROSINE BENZYL ESTER p-TOLUENESULFONATE SALT; L-Tyrosine benzyl ester p-toluenesulfonate salt; Tyr-OBzl TosOH

Database IDs

• CAS Number: 53587-11-4
• EC Number: 258-650-8
• MDL Number: MFCD00038959
• Beilstein Number: 3855339
• PubChem SID: 24900424; 24889153; 162090287
• PubChem CID: 104540

CALCULATED PROPERTIES

• Acid pKa: 9.505285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.1525716
• LogD (pH = 7.4): 2.4984953
• Log P: 2.6444168
• Molar Refractivity: 76.4789 cm^3
• Polarizability: 30.178 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178°C

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥98.0% (HPLC); 95+%
• Grade: purum
• Empirical Formula (Hill Notation): C16H17NO3 · C7H8O3S

DETAILS

MP Biomedicals - 02103186

p-Toluenesulfonate Salt
Crystalline