diphenylboranyl (2S)-2-amino-3-phenylpropanoate

• ChemBase ID: 299065
• Molecular Formular: C21H20BNO2
• Molecular Mass: 329.2
• Monoisotopic Mass: 329.15870929
• SMILES: c1(ccccc1)B(OC(=O)[C@@H](N)Cc1ccccc1)c1ccccc1
• Canonical SMILES: N[C@H](C(=O)OB(c1ccccc1)c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C21H20BNO2/c23-20(16-17-10-4-1-5-11-17)21(24)25-22(18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20H,16,23H2/t20-/m0/s1
• InChIKey: KHDSFZVARCBQMJ-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylboranyl (2S)-2-amino-3-phenylpropanoate
• IUPAC Traditional name: diphenylboranyl (2S)-2-amino-3-phenylpropanoate
• Synonyms: Diphenylborinic acid L-phenylalanyl ester; L-Phenylalanyl diphenylborinate

Database IDs

• MDL Number: MFCD22380721
• PubChem SID: 180684596
• PubChem CID: 73996109

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.052674
• LogD (pH = 7.4): 5.4204493
• Log P: 5.5679
• Molar Refractivity: 95.1373 cm^3
• Polarizability: 39.372036 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%