2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid

• ChemBase编号: 103985
• 分子式: C5H7N3O5
• 平均质量: 189.12618
• 单一同位素质量: 189.03857034
• SMILES: NC(Cn1oc(=O)[nH]c1=O)C(=O)O
• Canonical SMILES: OC(=O)C(Cn1oc(=O)[nH]c1=O)N
• InChI: InChI=1S/C5H7N3O5/c6-2(3(9)10)1-8-4(11)7-5(12)13-8/h2H,1,6H2,(H,9,10)(H,7,11,12)
• InChIKey: ASNFTDCKZKHJSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid
• IUPAC传统名: @quisqualate
• 别名: L(+)-a-Amino 3,5-dioxo-1,2,4-oxadiazolidine-2-propanoic acid; L-Quisqalic acid; (+)-QUISQUALIC ACID; β-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine; 3-(3,5-Dioxo-1,2,4-oxadiazolidin-2-yl)-L-alanine; QUISQUALIC ACID

登记号

• CAS号: 52809-07-1
• PubChem SID: 162090897
• PubChem CID: 1209

理论计算性质

• Acid pKa: 1.455519
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.7313128
• LogD (pH = 7.4): -4.676513
• Log P: -3.6865237
• 摩尔折射率: 36.5118 cm^3
• 极化性: 14.785922 Å^3
• 极化表面积: 121.96 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 2-8°C, Protect from light
• 欧盟危险性物质标志: NUL
• 联合国危险货物等级: NULL

详细说明

MP Biomedicals - 02154156

Soluble in water. Strongly acidic glutamate analog; potent vertebrate neurotoxin. C5H7N3O5 MW 189.1

MP Biomedicals - 02153771

Synthetic
A glutamate agonist.