(2S,3R)-3-hydroxy-2-(methylamino)butanoic acid

• ChemBase编号: 154618
• 分子式: C5H11NO3
• 平均质量: 133.14574
• 单一同位素质量: 133.07389322
• SMILES: C[C@H]([C@@H](C(=O)O)NC)O
• Canonical SMILES: CN[C@H](C(=O)O)[C@H](O)C
• InChI: InChI=1S/C5H11NO3/c1-3(7)4(6-2)5(8)9/h3-4,6-7H,1-2H3,(H,8,9)/t3-,4+/m1/s1
• InChIKey: CCAIIPMIAFGKSI-DMTCNVIQSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
• IUPAC传统名: (2S,3R)-3-hydroxy-2-(methylamino)butanoic acid
• 别名: (2S,3R)-3-Hydroxy-2-(methylamino)butyric acid; N-Me-Thr-OH; N-Methyl-L-threonine

登记号

• CAS号: 2812-28-4
• MDL号: MFCD02094308
• Beilstein号: 1722279
• PubChem SID: 162248756
• PubChem CID: 7010355

理论计算性质

• Acid pKa: 1.8921934
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.2477891
• LogD (pH = 7.4): -3.2487621
• Log P: -3.2477574
• 摩尔折射率: 31.2344 cm^3
• 极化性: 12.682326 Å^3
• 极化表面积: 69.56 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

• 比旋光度: [α]/D -24.0±1.0°, c = 1 in 1 M HCl

安全信息

• 德国WGK号: 3
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥98% (TLC)
• 主要成分: carbon, 44.2-46.0%; nitrogen, 10.3-10.8%
• Empirical Formula (Hill Notation): C5H11NO3

详细说明

Sigma Aldrich - 55345

Biochem/physiol Actions
N-Methyl amino acids play an important role in investigations on prevention or therapy of Alzheimer′s disease1, neurofibrillary tangles or amyloid plaque are physiological characteristics of this disease and ?-amyloid(40) fibrillogenesis and disassembly of ?-amyloid(40) fibrils is inhibited by short ?-amyloid congeners containing N-methyl amino acids at alternate residue.