2-amino-3-(4-benzoylphenyl)propanoic acid hydrochloride

• ChemBase编号: 74318
• 分子式: C16H16ClNO3
• 平均质量: 305.75614
• 单一同位素质量: 305.08187106
• SMILES: NC(Cc1ccc(cc1)C(=O)c1ccccc1)C(=O)O.Cl
• Canonical SMILES: NC(C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1.Cl
• InChI: InChI=1S/C16H15NO3.ClH/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12;/h1-9,14H,10,17H2,(H,19,20);1H
• InChIKey: XVJIYFOSPMCXHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-(4-benzoylphenyl)propanoic acid hydrochloride
• IUPAC传统名: 2-amino-3-(4-benzoylphenyl)propanoic acid hydrochloride
• 别名: D,L-BPA; 4-Benzoylphenylalanine Hydrochloride; 4-Benzoyl-D,L-phenylalanine Hydrochloride; 4-Benzoyl-DL-phenylalanine hydrochloride

登记号

• CAS号: 163679-36-5
• MDL号: MFCD00269924
• PubChem SID: 162039237
• PubChem CID: 44119120

理论计算性质

• Acid pKa: 1.5924172
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.27443883
• LogD (pH = 7.4): 0.26818284
• Log P: 0.27439776
• 摩尔折射率: 75.6918 cm^3
• 极化性: 29.533663 Å^3
• 极化表面积: 80.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: White Solid
• 熔点: 202-204(dec.)°C; 202-204°C dec.

详细说明

Apollo Scientific Ltd - OR0850T

A photoreactive amino acid which can easily be incorporated into a peptide by solid-phase synthesis.

Toronto Research Chemicals - B208500

A photoreactive amino acid which can easily be incorporated into a peptide by solid-phase synthesis.

参考文献

• Kauer, J.C., et al.: J. of Biol. Chem., 261, 23, 10695 (1986)