(2S)-2-amino-3-{3-[2-(phosphonomethyl)phenyl]phenyl}propanoic acid

• ChemBase编号: 132838
• 分子式: C16H18NO5P
• 平均质量: 335.291581
• 单一同位素质量: 335.09225931
• SMILES: c1ccc(c(c1)CP(=O)(O)O)c1cccc(c1)C[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](Cc1cccc(c1)c1ccccc1CP(=O)(O)O)N
• InChI: InChI=1S/C16H18NO5P/c17-15(16(18)19)9-11-4-3-6-12(8-11)14-7-2-1-5-13(14)10-23(20,21)22/h1-8,15H,9-10,17H2,(H,18,19)(H2,20,21,22)/t15-/m0/s1
• InChIKey: NCEGJIHRQBRVJQ-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-3-{3-[2-(phosphonomethyl)phenyl]phenyl}propanoic acid
• IUPAC传统名: (2S)-2-amino-3-{3-[2-(phosphonomethyl)phenyl]phenyl}propanoic acid
• 别名: 3-[2′-Phosphonomethyl[1,1′-biphenyl]-3-yl]alanine; PMBA; Phenylbenzene ω-phosphono-α-amino acid

登记号

• MDL号: MFCD00467903
• PubChem SID: 24278002; 162227115
• PubChem CID: 16219834

理论计算性质

• Acid pKa: 1.6820922
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.60093
• LogD (pH = 7.4): -3.5238976
• Log P: -0.080972515
• 摩尔折射率: 86.1089 cm^3
• 极化性: 34.834225 Å^3
• 极化表面积: 120.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: 0.1 M NaOH: >10 mg/mL; DMSO: soluble0.2 mg/mL; H2O: soluble0.15 mg/mL
• 外观: white solid

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

药理学性质

• 相关基因信息: human ... GRIN1(2902)

详细说明

Sigma Aldrich - P204

Biochem/physiol Actions
Selective strychnine-sensitive glycine receptor antagonist.
Legal Information
Made and sold under license from Nippon Chemiphar.