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

• ChemBase编号: 3318
• 分子式: C3H7NO5S
• 平均质量: 169.15638
• 单一同位素质量: 169.00449333
• SMILES: N[C@@H](CS(=O)(=O)O)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CS(=O)(=O)O)N
• InChI: InChI=1S/C3H7NO5S/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H,7,8,9)/t2-/m0/s1
• InChIKey: XVOYSCVBGLVSOL-REOHCLBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-sulfopropanoic acid
• IUPAC传统名: cysteinesulfonic acid
• 别名: L-磺基丙氨酸单水合物; Cysteinesulfonic Acid; 2-Amino-3-sulfopropionic acid monohydrate; L-Cysteic acid monohydrate

登记号

• CAS号: 23537-25-9
• EC号: 207-861-3
• MDL号: MFCD00149544
• Beilstein号: 1725495
• 默克索引号: 142780
• PubChem SID: 46508940; 160966759
• PubChem CID: 72886

理论计算性质

JChem

• Acid pKa: -1.7161957
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -6.462623
• LogD (pH = 7.4): -6.5690074
• Log P: -2.9572992
• 摩尔折射率: 30.435 cm^3
• 极化性: 13.2867 Å^3
• 极化表面积: 117.69 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: -2.39
• LOG S: -0.36
• 溶解度: 7.36e+01 g/l

分子性质

理化性质

• 熔点: 268°C dec.
• 比旋光度: +8 (c=5 in water)

安全信息

• TSCA收录: 否

产品相关信息

• 纯度: 99%

详细说明

DrugBank - DB03661

• Drug Groups: experimental
• Description: Beta-Sulfoalanine. An amino acid with a C-terminal sulfonic acid group which has been isolated from human hair oxidized with permanganate. It occurs normally in the outer part of the sheep's fleece, where the wool is exposed to light and weather. [PubChem]