(2S)-2-amino(2H3)butanedioic acid

• ChemBase编号: 136980
• 分子式: C4H7NO4
• 平均质量: 133.10268
• 单一同位素质量: 133.03750771
• SMILES: [C@@H](C(=O)O)(CC(=O)O)N
• Canonical SMILES: OC(=O)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m0/s1
• InChIKey: CKLJMWTZIZZHCS-REOHCLBHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino(^2H₃)butanedioic acid
• IUPAC传统名: (2S)-2-amino(^2H₃)butanedioic acid
• 别名: L-天冬氨酸-2,3,3-d3; S)-2-Aminobutanedioic Acid-d3; (S)-Aminobutanedioic Acid-d3; L-(+)-Aspartic Acid-d3; L-Aminosuccinic Acid-d3; L-Asparagic Acid-d3; L-Asparaginic Acid-d3; NSC 3973-d3; NSC 79553-d3; L-Aspartic Acid-d3; L-Aspartic acid-2,3,3-d3

登记号

• CAS号: 3842-25-9
• MDL号: MFCD00144564
• PubChem SID: 162231247; 24872512
• PubChem CID: 12308669

理论计算性质

• Acid pKa: 1.7025436
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -4.018386
• LogD (pH = 7.4): -5.749634
• Log P: -3.5037527
• 摩尔折射率: 26.5327 cm^3
• 极化性: 10.896484 Å^3
• 极化表面积: 100.62 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: Aqueous Acid
• 外观: White Solid
• 熔点: >300 °C (dec.)(lit.); >300°C
• 比旋光度: [α]25/D +25.0°, c = 2 in 5 M HCl
• 质量偏移: M+3

安全信息

• 保存条件: Refrigerator
• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 136.07 by atom % calculation
• 线性分子式: HO2CCD2CD(NH2)CO2H

详细说明

Sigma Aldrich - 489980

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - A790023

Labelled analogue of L-Aspartic Acid, a non-essential amino acid found in food sources and dietary supplements. L-Aspartic Acid is one of the 20 proteinogenic amino acids; the building blocks of proteins. Its conjugate base L-aspartate is an excitatory ne

参考文献

• Ager, D.J. et al.: J. Mol. Catal. Enzym., 11, 199 (2001)
• Velisek, J. et al.: Cze. J. Food. Sci., 24, 1 (2001)
• Nagahama, M. et al.: Cell Tiss. Res., 318, 483 (2001)