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

• ChemBase编号: 2086
• 分子式: C3H7NO2Se
• 平均质量: 168.05318
• 单一同位素质量: 168.96419947
• SMILES: N[C@@H](C[SeH])C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)C[SeH]
• InChI: InChI=1S/C3H7NO2Se/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: ZKZBPNGNEQAJSX-REOHCLBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-amino-3-selanylpropanoic acid
• IUPAC传统名: L-selenocysteine
• 别名: L-Selenocysteine; 3-Selanyl-L-alanine; Selenium cysteine; Selenocysteine

登记号

• CAS号: 4408-78-0; 10236-58-5
• PubChem SID: 46508133; 160965540
• PubChem CID: 25076; 6326983
• CHEBI ID: 16633
• CHEMBL: 109962
• Chemspider ID: 23436
• DrugBank ID: DB02345
• KEGG ID: C05688
• 维基百科标题: Selenocysteine

理论计算性质

JChem

• Acid pKa: 1.2678685
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.066753
• LogD (pH = 7.4): -4.100274
• Log P: -4.066487
• 摩尔折射率: 33.4469 cm^3
• 极化性: 8.9092865 Å^3
• 极化表面积: 63.32 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -3.2
• LOG S: 0.29
• 溶解度: 3.25e+02 g/l

分子性质

理化性质

• 溶解度: 392 mg/mL at 0 oC [STEPHEN,H & STEPHEN,T (1963)]

详细说明

DrugBank - DB02345

• Drug Groups: experimental
• Description: A naturally occurring amino acid in both eukaryotic and prokaryotic organisms. It is found in tRNAs and in the catalytic site of some enzymes. The genes for glutathione peroxidase and formate dehydrogenase contain the TGA codon, which codes for this amino acid. [PubChem]
• References: Zinoni F, Birkmann A, Stadtman TC, Bock A: Nucleotide sequence and expression of the selenocysteine-containing polypeptide of formate dehydrogenase (formate-hydrogen-lyase-linked) from Escherichia coli. Proc Natl Acad Sci U S A. 1986 Jul;83(13):4650-4. [Pubmed]
• External Links: Wikipedia

参考文献

• Zinoni F, Birkmann A, Stadtman TC, Bock A: Nucleotide sequence and expression of the selenocysteine-containing polypeptide of formate dehydrogenase (formate-hydrogen-lyase-linked) from Escherichia coli. Proc Natl Acad Sci U S A. 1986 Jul;83(13):4650-4. Pubmed