diphenylboranyl (2R)-2,6-diaminohexanoate

• ChemBase ID: 299102
• Molecular Formular: C18H23BN2O2
• Molecular Mass: 310.19842
• Monoisotopic Mass: 310.18525839
• SMILES: c1(ccccc1)B(OC(=O)[C@H](N)CCCCN)c1ccccc1
• Canonical SMILES: NCCCC[C@H](C(=O)OB(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C18H23BN2O2/c20-14-8-7-13-17(21)18(22)23-19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-6,9-12,17H,7-8,13-14,20-21H2/t17-/m1/s1
• InChIKey: OFJCYBSYRIMAPU-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylboranyl (2R)-2,6-diaminohexanoate
• IUPAC Traditional name: diphenylboranyl (2R)-2,6-diaminohexanoate
• Synonyms: Diphenylborinic acid D-lysyl ester; D-Lysyl diphenylborinate

Database IDs

• MDL Number: MFCD22581214
• PubChem SID: 180684633
• PubChem CID: 73996137

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7038747
• LogD (pH = 7.4): 0.61144626
• Log P: 3.6487
• Molar Refractivity: 87.8305 cm^3
• Polarizability: 36.795948 Å^3
• Polar Surface Area: 78.34 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%