diphenylboranyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate

• ChemBase ID: 299133
• Molecular Formular: C21H20BNO3
• Molecular Mass: 345.1994
• Monoisotopic Mass: 345.15362391
• SMILES: c1(ccccc1)B(OC(=O)[C@H](N)Cc1ccc(cc1)O)c1ccccc1
• Canonical SMILES: O=C([C@@H](Cc1ccc(cc1)O)N)OB(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H20BNO3/c23-20(15-16-11-13-19(24)14-12-16)21(25)26-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-14,20,24H,15,23H2/t20-/m1/s1
• InChIKey: HRLJRAVXUSVPMF-HXUWFJFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylboranyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
• IUPAC Traditional name: diphenylboranyl (2R)-2-amino-3-(4-hydroxyphenyl)propanoate
• Synonyms: Diphenylborinic acid D-tyrosyl ester; D-Tyrosyl diphenylborinate

Database IDs

• MDL Number: MFCD22581217
• PubChem SID: 180684664
• PubChem CID: 73996160

CALCULATED PROPERTIES

• Acid pKa: 9.50542
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7444618
• LogD (pH = 7.4): 5.1253805
• Log P: 5.2835
• Molar Refractivity: 97.1182 cm^3
• Polarizability: 39.932957 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%