(2S)-2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid

• ChemBase ID: 816260
• Molecular Formular: C9H12BNO4
• Molecular Mass: 209.00688
• Monoisotopic Mass: 209.08593827
• SMILES: N[C@@H](Cc1ccc(cc1)B(O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)B(O)O)N
• InChI: InChI=1S/C9H12BNO4/c11-8(9(12)13)5-6-1-3-7(4-2-6)10(14)15/h1-4,8,14-15H,5,11H2,(H,12,13)/t8-/m0/s1
• InChIKey: NFIVJOSXJDORSP-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-[4-(dihydroxyboranyl)phenyl]propanoic acid
• Synonyms: 4-BORONO-L-PHENYLALANINE

Database IDs

• CAS Number: 76410-58-7

CALCULATED PROPERTIES

• Acid pKa: 1.6505953
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -2.0806193
• LogD (pH = 7.4): -2.1028657
• Log P: -2.080522
• Molar Refractivity: 49.6618 cm^3
• Polarizability: 21.12036 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%