(2S)-2-amino-3-{[2-(benzyloxy)phenyl](3-fluorophenyl)methoxy}propanoic acid

• ChemBase编号: 153760
• 分子式: C23H22FNO4
• 平均质量: 395.4234832
• 单一同位素质量: 395.15328641
• SMILES: c1ccc(cc1)COc1ccccc1C(c1cccc(c1)F)OC[C@@H](C(=O)O)N
• Canonical SMILES: Fc1cccc(c1)C(c1ccccc1OCc1ccccc1)OC[C@@H](C(=O)O)N
• InChI: InChI=1S/C23H22FNO4/c24-18-10-6-9-17(13-18)22(29-15-20(25)23(26)27)19-11-4-5-12-21(19)28-14-16-7-2-1-3-8-16/h1-13,20,22H,14-15,25H2,(H,26,27)/t20-,22?/m0/s1
• InChIKey: ADUSZEGHFWRTQS-AIBWNMTMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-{[2-(benzyloxy)phenyl](3-fluorophenyl)methoxy}propanoic acid
• IUPAC传统名: (2S)-2-amino-3-{[2-(benzyloxy)phenyl](3-fluorophenyl)methoxy}propanoic acid
• 别名: O-[(2-Benzyloxyphenyl-3-flurophenyl)methyl]-L-serine; ALX-1393

登记号

• MDL号: MFCD04974486
• PubChem SID: 162247899; 24724393
• PubChem CID: 16078939

理论计算性质

• Acid pKa: 1.8662232
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.9736533
• LogD (pH = 7.4): 1.9586662
• Log P: 1.9736061
• 摩尔折射率: 106.9798 cm^3
• 极化性: 41.770462 Å^3
• 极化表面积: 81.78 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble ~20 mg/mL
• 外观: white powder

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: >98% (HPLC)
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C23H22NO4F

详细说明

Sigma Aldrich - A5475

Biochem/physiol Actions
GlyT-2 glycine transporter inhibitor.
Application
ALX-1393 is a GlyT-2 glycine transporter inhibitor and GlyT2 may be a novel therapeutic target for the treatment of overactive bladder and/or bladder hypersensitive disorders such as bladder pain syndrome/interstitial cystitis.