(2S)-2,5-diamino(1,2,3,4,5-13C5)pentanoic acid hydrochloride

• ChemBase编号: 175935
• 分子式: C5H13ClN2O2
• 平均质量: 175.57201199
• 单一同位素质量: 175.07739932
• SMILES: [13C@@H]([13CH2][13CH2][13CH2][15NH2])([15NH2])[13C](=O)O.Cl
• Canonical SMILES: [15NH2][13C@H]([13C](=O)O)[13CH2][13CH2][13CH2][15NH2].Cl
• InChI: InChI=1S/C5H12N2O2.ClH/c6-3-1-2-4(7)5(8)9;/h4H,1-3,6-7H2,(H,8,9);1H/t4-;/m0./s1/i1+1,2+1,3+1,4+1,5+1,6+1,7+1
• InChIKey: GGTYBZJRPHEQDG-DSNAFDLYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2,5-diamino(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• IUPAC传统名: (2S)-2,5-diamino(1,2,3,4,5-^1^3C₅)pentanoic acid hydrochloride
• 别名: (S)-2,5-Diaminopentanoic Acid-13C5,15N2 Hydrochloride; L-Ornithine-13C5,15N2 Monohydrochloride; L-(+)-Ornithine-13C5,15N2 Monohydrochloride; (S)-α,δ-Diaminovaleric-13C5,15N2 Acid; 5-Amino-L-norvaline-13C5,15N2; L-Ornithine-13C5,15N2 Hydrochloride

登记号

• PubChem SID: 164231845
• PubChem CID: 71751344

理论计算性质

• Acid pKa: 2.6664226
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -6.399376
• LogD (pH = 7.4): -5.4160175
• Log P: -3.6582875
• 摩尔折射率: 33.2085 cm^3
• 极化性: 13.533871 Å^3
• 极化表面积: 89.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - O695552

Labelled L-Ornithine (O695550). Non-essential amino acid for human development but is required intermediate in arginine biosynthesis. Found in virtually all vertebrate tissues as well as incorporated into proteins, such as tyrocidine. Isolation from chick

参考文献

• attori, D., et al.: J. Med. Chem., 50, 550 (2007)
• Gomez-Alonso, S., et al.: J. Agric. Food Chem., 55, 608 (2007)
• Subramaniam, R., et al.: Bioorg. Med. Chem. Lett., 18, 3333 (2007)