(2S)-6-amino-2-[(2R)-2-[(4S)-4-amino-4-carboxy(,1,2,3,4-13C5)butanamido]-3-sulfanylpropanamido]hexanoic acid

• ChemBase编号: 169688
• 分子式: C14H26N4O6S
• 平均质量: 384.40112309
• 单一同位素质量: 384.17111466
• SMILES: C(C[C@H](NC(=O)[C@H](CS)N[13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH2])C(=O)O)CCN
• Canonical SMILES: NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](N[13C](=O)[13CH2][13CH2][13C@@H]([13C](=O)O)[15NH2])CS
• InChI: InChI=1S/C14H26N4O6S/c15-6-2-1-3-9(14(23)24)18-12(20)10(7-25)17-11(19)5-4-8(16)13(21)22/h8-10,25H,1-7,15-16H2,(H,17,19)(H,18,20)(H,21,22)(H,23,24)/t8-,9-,10-/m0/s1/i4+1,5+1,8+1,11+1,13+1,16+1
• InChIKey: QVQXRPXVRNLLEO-FSSWEWTLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-amino-2-[(2R)-2-[(4S)-4-amino-4-carboxy(,1,2,3,4-^1^3C₅)butanamido]-3-sulfanylpropanamido]hexanoic acid
• IUPAC传统名: (2S)-6-amino-2-[(2R)-2-[(4S)-4-amino-4-carboxy(,1,2,3,4-^1^3C₅)butanamido]-3-sulfanylpropanamido]hexanoic acid
• 别名: N2-(N-L-γ-Glutamyl-L-cysteinyl)-L-lysine-13C5,15N; L-γ-Glutamyl-L-cysteinyl-L-lysine-13C5,15N

登记号

• PubChem SID: 162263820
• PubChem CID: 46780444

理论计算性质

• Acid pKa: 1.9355053
• 质子受体: 8
• 质子供体: 7
• LogD (pH = 5.5): -6.6183295
• LogD (pH = 7.4): -6.619717
• Log P: -6.6148686
• 摩尔折射率: 90.921 cm^3
• 极化性: 36.256172 Å^3
• 极化表面积: 184.84 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

详细说明

Toronto Research Chemicals - G597102

An isotopically labelled trapping agent, methods for detecting reactive metabolites and methods of identifying drug candidates. More specifically, the isotopically labelled trapping agent and methods for detecting reactive metabolites may be used to detec

参考文献

• Anderson, M.E., et al.: Methods Enzymology, 113, 549 (1985)
• Adang, A.E.P., et al.: Biochem. J., et al.: 255, 715 (1985)
• Mansoor, M.A., et al.: Anal. Biochem., 200, 218 (1985)
• Schofield, D., et al.: Clin. Sci., 85, 213 (1985)