(2R)-2-amino-3-carbamoylpropanoic acid

• ChemBase编号: 3578
• 分子式: C4H8N2O3
• 平均质量: 132.11792
• 单一同位素质量: 132.05349213
• SMILES: N[C@H](CC(=O)N)C(=O)O
• Canonical SMILES: NC(=O)C[C@H](C(=O)O)N
• InChI: InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
• InChIKey: DCXYFEDJOCDNAF-UWTATZPHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-carbamoylpropanoic acid
• IUPAC传统名: D-asparagine
• 别名: (R)-2-氨基琥珀酰胺酸; (R)-2-氨基琥珀酸-4-酰胺; D-天冬氨酸-4-酰胺; D-天冬酰胺; D-Asparagine; (2R)-2-amino-3-carbamoylpropanoic acid; (R)-2-Aminosuccinamic acid; (R)-2-Aminosuccinic acid 4-amide; D-Aspartic acid 4-amide; D-Asparagine

登记号

• CAS号: 2058-58-4
• EC号: 218-163-3
• MDL号: MFCD00008036
• Beilstein号: 1723526
• PubChem SID: 24867670; 160967016
• PubChem CID: 439600

理论计算性质

JChem

• Acid pKa: 1.9985425
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.2879124
• LogD (pH = 7.4): -4.3236184
• Log P: -4.287831
• 摩尔折射率: 28.3549 cm^3
• 极化性: 11.510928 Å^3
• 极化表面积: 106.41 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -3.36
• LOG S: 0.1
• 溶解度: 1.68e+02 g/l

分子性质

理化性质

• 熔点: 280 °C (dec.)(lit.)
• 比旋光度: [α]20/D -35.0±0.5°, c = 5% in 5 M HCl; [α]20/D -35°, c = 5 in 5 M HCl
• 疏水性(logP): -3.544

安全信息

• 德国WGK号: 1
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99.0% (NT); 95%; 99%
• 级别: puriss.
• 线性分子式: H2NCOCH2CH(NH2)CO2H

详细说明

MP Biomedicals - 05207747

MP Biomedicals Rare Chemical collection

DrugBank - DB03943

• Drug Groups: experimental
• Description: A non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue. It is biosynthesized from ASPARTIC ACID and AMMONIA by asparagine synthetase. (From Concise Encyclopedia Biochemistry and Molecular Biology, 3rd ed)

Sigma Aldrich - 441597

包装
25, 100 g in glass bottle