(2S)-2-amino-3-({[(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl](hydroxy)boranyl}oxy)propanoic acid

• ChemBase编号: 2981
• 分子式: C17H21BN2O5
• 平均质量: 344.17004
• 单一同位素质量: 344.15435218
• SMILES: CC(=O)N[C@H](Cc1cccc2c1cccc2)B(O)OC[C@H](N)C(=O)O
• Canonical SMILES: CC(=O)N[C@@H](B(OC[C@@H](C(=O)O)N)O)Cc1cccc2c1cccc2
• InChI: InChI=1S/C17H21BN2O5/c1-11(21)20-16(18(24)25-10-15(19)17(22)23)9-13-7-4-6-12-5-2-3-8-14(12)13/h2-8,15-16,24H,9-10,19H2,1H3,(H,20,21)(H,22,23)/t15-,16+/m0/s1
• InChIKey: RLFLMJSNFHALGJ-JKSUJKDBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-({[(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl](hydroxy)boranyl}oxy)propanoic acid
• IUPAC传统名: (2S)-2-amino-3-({[(1S)-1-acetamido-2-(naphthalen-1-yl)ethyl](hydroxy)boranyl}oxy)propanoic acid
• 别名: L-Naphthyl-1-Acetamido Boronic Acid Alanine

登记号

• PubChem SID: 46508893; 160966428
• PubChem CID: 70789230; 17754157

理论计算性质

JChem

• Acid pKa: 1.9290947
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.77622044
• LogD (pH = 7.4): -0.8000956
• Log P: -0.776196
• 摩尔折射率: 87.1303 cm^3
• 极化性: 37.25862 Å^3
• 极化表面积: 121.88 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.45
• LOG S: -4.01
• 溶解度: 3.74e-02 g/l

详细说明

DrugBank - DB03290

Drug information: experimental