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

• ChemBase编号: 3842
• 分子式: C18H33N5O8S2
• 平均质量: 511.61332
• 单一同位素质量: 511.17705504
• SMILES: OC(=O)CN(CCN(CC(=O)O)CC(=O)NCCS)CCN(CC(=O)O)CC(=O)NCCS
• Canonical SMILES: SCCNC(=O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)NCCS)CC(=O)O
• InChI: InChI=1S/C18H33N5O8S2/c24-14(19-1-7-32)9-22(12-17(28)29)5-3-21(11-16(26)27)4-6-23(13-18(30)31)10-15(25)20-2-8-33/h32-33H,1-13H2,(H,19,24)(H,20,25)(H,26,27)(H,28,29)(H,30,31)
• InChIKey: MRDWXQKAAKNXSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid
• IUPAC传统名: [bis({2-[(carboxymethyl)({[(2-sulfanylethyl)carbamoyl]methyl})amino]ethyl})amino]acetic acid
• 别名: 7,10,13-Tri(Carboxymethyl)-5,15-Dioxo-4,7,10,13,16-Pentaaza-1,19-Dithianonadecane

登记号

• PubChem SID: 160967279; 46508339
• PubChem CID: 5289611

理论计算性质

JChem

• Acid pKa: 2.4176943
• 质子受体: 11
• 质子供体: 7
• LogD (pH = 5.5): -8.326944
• LogD (pH = 7.4): -11.678968
• Log P: -6.027671
• 摩尔折射率: 124.8369 cm^3
• 极化性: 48.786533 Å^3
• 极化表面积: 179.82 Å^2
• 可自由旋转的化学键: 20
• 里宾斯基五规则: false

ALOGPS 2.1

• Log P: -1.34
• LOG S: -3.12
• 溶解度: 3.91e-01 g/l

详细说明

DrugBank - DB04229

Drug information: experimental