(2S)-3-methyl-2-(methylamino)butanoic acid

• ChemBase编号: 154615
• 分子式: C6H13NO2
• 平均质量: 131.17292
• 单一同位素质量: 131.09462866
• SMILES: CC(C)[C@@H](C(=O)O)NC
• Canonical SMILES: CN[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C6H13NO2/c1-4(2)5(7-3)6(8)9/h4-5,7H,1-3H3,(H,8,9)/t5-/m0/s1
• InChIKey: AKCRVYNORCOYQT-YFKPBYRVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-(methylamino)butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-(methylamino)butanoic acid
• 别名: (S)-3-Methyl-2-(methylamino)butyric acid; N-Me-Val-OH; N-Methyl-L-valine

登记号

• CAS号: 2480-23-1
• MDL号: MFCD00037754
• Beilstein号: 1721712
• PubChem SID: 162248753
• PubChem CID: 444080

理论计算性质

• Acid pKa: 2.3466575
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.730237
• LogD (pH = 7.4): -1.7301812
• Log P: -1.7300676
• 摩尔折射率: 34.2675 cm^3
• 极化性: 13.835553 Å^3
• 极化表面积: 49.33 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 +25.0±1.0°, c = 1 in 1 M HCl

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 2
• 危险公开号: 36
• 安全公开号: 26
• 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

产品相关信息

• 纯度: ≥98% (TLC)
• 主要成分: carbon, 54.1-55.7%; nitrogen, 10.4-11.0%
• Empirical Formula (Hill Notation): C6H13NO2

详细说明

Sigma Aldrich - 90119

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.