diphenylboranyl (2R)-2-aminohexanoate

• ChemBase ID: 299106
• Molecular Formular: C18H22BNO2
• Molecular Mass: 295.18378
• Monoisotopic Mass: 295.17435935
• SMILES: c1(ccccc1)B(OC(=O)[C@H](N)CCCC)c1ccccc1
• Canonical SMILES: CCCC[C@H](C(=O)OB(c1ccccc1)c1ccccc1)N
• InChI: InChI=1S/C18H22BNO2/c1-2-3-14-17(20)18(21)22-19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17H,2-3,14,20H2,1H3/t17-/m1/s1
• InChIKey: ULFPEABNZQQSMT-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenylboranyl (2R)-2-aminohexanoate
• IUPAC Traditional name: diphenylboranyl (2R)-2-aminohexanoate
• Synonyms: Diphenylborinic acid D-norleucyl ester; (R)-2-Aminohexanoyl diphenylborinate; D-Norleucyl diphenylborinate

Database IDs

• MDL Number: MFCD22581215
• PubChem SID: 180684637
• PubChem CID: 73996139

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.212648
• LogD (pH = 7.4): 4.822496
• Log P: 5.1433
• Molar Refractivity: 84.2443 cm^3
• Polarizability: 35.275913 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%