2-({2-[bis(carboxymethyl)amino]ethyl}({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)amino)acetic acid

• ChemBase编号: 172598
• 分子式: C13H23N3O9S2
• 平均质量: 429.46642
• 单一同位素质量: 429.08757133
• SMILES: C(N(CCN(CC(=O)NCCSS(=O)(=O)C)CC(=O)O)CC(=O)O)C(=O)O
• Canonical SMILES: O=C(CN(CC(=O)O)CCN(CC(=O)O)CC(=O)O)NCCSS(=O)(=O)C
• InChI: InChI=1S/C13H23N3O9S2/c1-27(24,25)26-5-2-14-10(17)6-15(7-11(18)19)3-4-16(8-12(20)21)9-13(22)23/h2-9H2,1H3,(H,14,17)(H,18,19)(H,20,21)(H,22,23)
• InChIKey: JWPLHLAKENJGRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[bis(carboxymethyl)amino]ethyl}({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)amino)acetic acid
• IUPAC传统名: ({2-[bis(carboxymethyl)amino]ethyl}({[2-(methanesulfonylsulfanyl)ethyl]carbamoyl}methyl)amino)acetic acid
• 别名: 9,12-Bis(carboxymethyl)-7-oxo-2,3-dithia-6,9,12-triazatetradecan-14-oic acid 2,2-Dioxide; MTS-EDTA; [S-Methanethiosulfonylcysteaminyl]ethylenediamine-N,N,N',N'-Tetraacetic Acid(4:1 mixture of mono-MTS to bis-MTS)

登记号

• CAS号: 832733-28-5
• PubChem SID: 164228508
• PubChem CID: 71433906

理论计算性质

• Acid pKa: 1.4061534
• 质子受体: 11
• 质子供体: 4
• LogD (pH = 5.5): -9.54995
• LogD (pH = 7.4): -12.589736
• Log P: -5.90818
• 摩尔折射率: 94.7186 cm^3
• 极化性: 38.19892 Å^3
• 极化表面积: 181.62 Å^2
• 可自由旋转的化学键: 15
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMF; Methanol; Water,
• 外观: Light Yellow Solid
• 熔点: 79-81°C Softens123-125°C Melts

安全信息

• 保存条件: Hygroscopic, -20°C Freezer, Under Inert Atmosphere
• 保存注意事项: Moisture sensitive

详细说明

Toronto Research Chemicals - M258835

A thiol reactive iron chelator.

参考文献

• Arya, R., et al.: Bioconjugate Chem 1991, 2, 323,,,Ebright, Y; Biochemistry 1992, 31, 10664,,,Gaponenko, V; Biochemistry 2000, 39, 15217, Vogtherr, M; J Mol Biol 2002, 318, 1097,,Vogtherr, M; J Mol Biol 2002, 318, 1097