(2S)-2-aminopent-4-enoic acid

• ChemBase编号: 77381
• 分子式: C5H9NO2
• 平均质量: 115.13046
• 单一同位素质量: 115.06332853
• SMILES: N[C@@H](CC=C)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CC=C
• InChI: InChI=1S/C5H9NO2/c1-2-3-4(6)5(7)8/h2,4H,1,3,6H2,(H,7,8)/t4-/m0/s1
• InChIKey: WNNNWFKQCKFSDK-BYPYZUCNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-aminopent-4-enoic acid
• IUPAC传统名: (2S)-2-aminopent-4-enoic acid
• 别名: (S)-(-)-2-氨基-4-戊烯酸; L-2-氨基-4-戊烯酸; L-烯丙基甘氨酸; L-烯丙基甘氨酸; (S)-(-)-2-氨基-4-戊烯酸; 2-烯丙基-L-氨基乙酸; (2S)-2-Aminopent-4-enoic acid; 2-Allyl-L-glycine; L-Allylglycine; L-2-Amino-4-pentenoic acid; L-Allylglycine; (S)-(-)-2-Amino-4-pentenoic acid; (S)-(-)-2-Amino-4-pentenoic acid; 2-Allyl-L-glycine

登记号

• CAS号: 195316-72-4; 16338-48-0
• MDL号: MFCD00002627
• Beilstein号: 1721512
• PubChem SID: 24856862; 24845889; 162042254; 24278237
• PubChem CID: 167529

理论计算性质

• Acid pKa: 2.6015377
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.1777115
• LogD (pH = 7.4): -2.180603
• Log P: -2.1774926
• 摩尔折射率: 29.6664 cm^3
• 极化性: 11.756323 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: H2O: soluble100 mg/mL
• 外观: white powder
• 熔点: ~283 °C (dec.); 283 °C (dec.)(lit.); 283(dec.)°C
• 比旋光度: [α]20/D -36°, c = 4 in H2O; [α]20/D -38±2°, c = 4% in H2O; [α]25/D -37.1°, c = 4 in H2O(lit.)

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: 2-8°C; room temp

药理学性质

• 相关基因信息: human ... GAD1(2571), GAD2(2572)

产品相关信息

• 纯度: ≥99% (TLC); ≥99.0% (TLC); 95%; 98%
• 线性分子式: H2C=CHCH2CH(NH2)CO2H
• Empirical Formula (Hill Notation): C5H9NO2

详细说明

Sigma Aldrich - A7762

Biochem/physiol Actions
Glutamic acid decarboxylase inhibitor.

Sigma Aldrich - 285013

包装
1 g in glass bottle

Sigma Aldrich - 05958

Biochem/physiol Actions
Glutamic acid decarboxylase inhibitor.
Other Notes
Inhibitor: of glutamate decarboxylases, of uptake of methionine and of proline 1; Protected derivatives are used as chiral building blocks, e.g. as masked derivatives of L-aspartate β-aldehyde 2,3