[(1R)-1-amino-2-phenylethyl]boronic acid

• ChemBase ID: 5060
• Molecular Formular: C8H12BNO2
• Molecular Mass: 164.99738
• Monoisotopic Mass: 165.09610903
• SMILES: N[C@@H](Cc1ccccc1)B(O)O
• Canonical SMILES: OB([C@H](Cc1ccccc1)N)O
• InChI: InChI=1S/C8H12BNO2/c10-8(9(11)12)6-7-4-2-1-3-5-7/h1-5,8,11-12H,6,10H2/t8-/m0/s1
• InChIKey: OAZCLPVPUZOYGA-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R)-1-amino-2-phenylethyl]boronic acid
• IUPAC Traditional name: (1R)-1-amino-2-phenylethylboronic acid
• Synonyms: PHENYLALANINE BORONIC ACID

Database IDs

• PubChem SID: 160968491; 99443882
• PubChem CID: 46937069

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -1.6662776
• LogD (pH = 7.4): -0.14309032
• Log P: 1.5416
• Molar Refractivity: 42.9743 cm^3
• Polarizability: 18.68506 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.4
• LOG S: -1.95
• Solubility (Water): 1.84e+00 g/l

DETAILS

DrugBank - DB07411

Drug information: experimental