4-methylbenzene-1-sulfonic acid prop-2-en-1-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 104772
• Molecular Formular: C19H23NO6S
• Molecular Mass: 393.45402
• Monoisotopic Mass: 393.12460846
• SMILES: Cc1ccc(cc1)S(=O)(=O)O.N[C@@H](Cc1ccc(O)cc1)C(=O)OCC=C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)O.C=CCOC(=O)[C@H](Cc1ccc(cc1)O)N
• InChI: InChI=1S/C12H15NO3.C7H8O3S/c1-2-7-16-12(15)11(13)8-9-3-5-10(14)6-4-9;1-6-2-4-7(5-3-6)11(8,9)10/h2-6,11,14H,1,7-8,13H2;2-5H,1H3,(H,8,9,10)/t11-;/m0./s1
• InChIKey: MPNOOYSRGYNTIE-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylbenzene-1-sulfonic acid prop-2-en-1-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: p-toluenesulfonic acid prop-2-en-1-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate; toluenesulfonic acid prop-2-en-1-yl (2S)-2-amino-3-(4-hydroxyphenyl)propanoate
• Synonyms: L-TYROSINE ALLYL ESTER p-TOLUENESULFONATE SALT; L-Tyrosine allyl ester p-toluenesulfonate salt

Database IDs

• CAS Number: 125441-05-6
• MDL Number: MFCD00043378
• PubChem SID: 162093097
• PubChem CID: 2801732

CALCULATED PROPERTIES

• Acid pKa: 9.505285
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.15933782
• LogD (pH = 7.4): 1.5052688
• Log P: 1.6511936
• Molar Refractivity: 61.029 cm^3
• Polarizability: 24.029175 Å^3
• Polar Surface Area: 72.55 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
• Storage Temperature: -20°C

Product Information

• Linear Formula: HOC6H4CH2CH(NH2)COOCH2CH=CH2 · C7H8O3S

DETAILS

MP Biomedicals - 02157167

p-Toluenesulfonate Salt