(2S)-2-amino-6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid

• ChemBase编号: 4231
• 分子式: C18H25N3O4S
• 平均质量: 379.4738
• 单一同位素质量: 379.1565773
• SMILES: CN(C)c1cccc2c1cccc2S(=O)(=O)NCCCC[C@H](N)C(=O)O
• Canonical SMILES: OC(=O)[C@H](CCCCNS(=O)(=O)c1cccc2c1cccc2N(C)C)N
• InChI: InChI=1S/C18H25N3O4S/c1-21(2)16-10-5-8-14-13(16)7-6-11-17(14)26(24,25)20-12-4-3-9-15(19)18(22)23/h5-8,10-11,15,20H,3-4,9,12,19H2,1-2H3,(H,22,23)/t15-/m0/s1
• InChIKey: VQPRNSWQIAHPMS-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-amino-6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid
• IUPAC传统名: (2S)-2-amino-6-[5-(dimethylamino)naphthalene-1-sulfonamido]hexanoic acid; dansyllysine
• 别名: DNS-lysine; Nepsilon-Dansyl-L-lysine; N(epsilon)-Dansyl-L-lysine; DNS; Dansyllysine; Nε-Dansyl-L-lysine

登记号

• CAS号: 1101-84-4
• MDL号: MFCD00069541
• PubChem SID: 160967663; 24894239; 46504663
• PubChem CID: 121945

理论计算性质

JChem

• Acid pKa: 1.5436481
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.5020257
• LogD (pH = 7.4): -0.45215145
• Log P: -0.45071456
• 摩尔折射率: 101.8821 cm^3
• 极化性: 41.01601 Å^3
• 极化表面积: 112.73 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -0.68
• LOG S: -3.69
• 溶解度: 7.82e-02 g/l

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

产品相关信息

• Empirical Formula (Hill Notation): C18H25N3O4S

详细说明

DrugBank - DB04676

Drug information: experimental

Sigma Aldrich - D9006

Biochem/physiol Actions
Nepsilon-Dansyl-L-lysine is used to study binding conformations of drugs to human serum albumin. Nepsilon-Dansyl-L-lysine is used as the template molecule to form molecularly imprinted monolayers (MIMs) useful to produce optical biosensor recognition elements