2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-3-(methanesulfonylsulfanyl)propanoic acid

• ChemBase编号: 162062
• 分子式: C20H34N4O7S3
• 平均质量: 538.70156
• 单一同位素质量: 538.15896245
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCCCCC(=O)NC(CSS(=O)(=O)C)C(=O)O
• Canonical SMILES: O=C(NCCCCCC(=O)NC(C(=O)O)CSS(=O)(=O)C)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C20H34N4O7S3/c1-34(30,31)33-12-14(19(27)28)22-17(26)9-3-2-6-10-21-16(25)8-5-4-7-15-18-13(11-32-15)23-20(29)24-18/h13-15,18H,2-12H2,1H3,(H,21,25)(H,22,26)(H,27,28)(H2,23,24,29)/t13-,14?,15-,18-/m0/s1
• InChIKey: XPBDVBAHCRNQPR-XGVZATPDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-3-(methanesulfonylsulfanyl)propanoic acid
• IUPAC传统名: 2-(6-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanamido}hexanamido)-3-(methanesulfonylsulfanyl)propanoic acid
• 别名: N-[6-(Biotinamido)hexanoyl]-(R)-2-amino-2-carboxyethylmethanethiosulfonate

登记号

• PubChem SID: 162256197
• PubChem CID: 57369314

理论计算性质

• Acid pKa: 3.3443646
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.8930032
• LogD (pH = 7.4): -4.1684523
• Log P: -0.7520704
• 摩尔折射率: 129.7137 cm^3
• 极化性: 51.977554 Å^3
• 极化表面积: 170.77 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Off-White to Light Beige Solid
• 熔点: 107-109°C

安全信息

• 保存条件: -20°C Freezer