(2R)-2-amino-3-[(2-hydroxyethyl)sulfanyl]propanoic acid

• ChemBase编号: 2152
• 分子式: C5H11NO3S
• 平均质量: 165.21074
• 单一同位素质量: 165.04596422
• SMILES: N[C@@H](CSCCO)C(=O)O
• Canonical SMILES: OCCSC[C@@H](C(=O)O)N
• InChI: InChI=1S/C5H11NO3S/c6-4(5(8)9)3-10-2-1-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1
• InChIKey: MWFRVMDVLYIXJF-BYPYZUCNSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-[(2-hydroxyethyl)sulfanyl]propanoic acid
• IUPAC传统名: @hydroxyethylcysteine; hydroxyethylcysteine
• 别名: Hydroxyethylcysteine; 3-(2-Hydroxyethylthio)alanine; (2R)-2-Amino-3-[(2-hydroxyethyl)sulfanyl]propionic Acid; (S)-2-Hydroxyethyl-L-cysteine; 3-(β-Hydroxyethylthio)alanine; 3-[(2-Hydroxyethyl)thio]-L-alanine; S-(2-Hydroxyethyl)-L-cysteine

登记号

• CAS号: 6367-98-2
• PubChem SID: 160965606; 46508617
• PubChem CID: 119224

理论计算性质

JChem

• Acid pKa: 2.2558057
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.3549123
• LogD (pH = 7.4): -3.3620284
• Log P: -3.3549755
• 摩尔折射率: 39.3701 cm^3
• 极化性: 15.745586 Å^3
• 极化表面积: 83.55 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -2.65
• LOG S: -0.63
• 溶解度: 3.83e+01 g/l

分子性质

理化性质

• 溶解度: Water
• 外观: White Solid
• 熔点: 192-194°C

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere

详细说明

DrugBank - DB02413

Drug information: experimental

Toronto Research Chemicals - H941980

A metabolite of ethylene oxide.

参考文献

• Guengerich, F., et al.: Chem. Res. Toxicol., 4, 168 (1991)
• Giri, A., et al.: Mutation Res., 339, 1 (1991)
• Cullinan, D., et al.: J. Mol. Biol., 296, 851(1991)