(2S)-2-({7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl}methanesulfonamido)hexanoic acid

• ChemBase编号: 78137
• 分子式: C16H25NO6S
• 平均质量: 359.4378
• 单一同位素质量: 359.14025853
• SMILES: C12(C(=O)C(=O)C(CC1)C2(C)C)CS(=O)(=O)N[C@@H](CCCC)C(=O)O
• Canonical SMILES: CCCC[C@@H](C(=O)O)NS(=O)(=O)CC12CCC(C2(C)C)C(=O)C1=O
• InChI: InChI=1S/C16H25NO6S/c1-4-5-6-11(14(20)21)17-24(22,23)9-16-8-7-10(15(16,2)3)12(18)13(16)19/h10-11,17H,4-9H2,1-3H3,(H,20,21)/t10?,11-,16?/m0/s1
• InChIKey: UNFUZRFLIVWVRD-CSJGVYOVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl}methanesulfonamido)hexanoic acid
• IUPAC传统名: (2S)-2-({7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptan-1-yl}methanesulfonamido)hexanoic acid
• 别名: Camphorquinone-10-sulphonylnorleucine

登记号

• CAS号: 73413-80-6
• MDL号: MFCD00269943
• PubChem SID: 162042956
• PubChem CID: 57359372

理论计算性质

• Acid pKa: 3.602515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.2976537
• LogD (pH = 7.4): -1.1480715
• Log P: 2.1904328
• 摩尔折射率: 86.1682 cm^3
• 极化性: 34.860435 Å^3
• 极化表面积: 117.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 186-188°C

详细说明

Apollo Scientific Ltd - OR1751T

A crystalline water-soluble reagent useful for the specific,reversible modification of guanidino groups of arginine of polypeptides.