(2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexanamine

• ChemBase编号: 133252
• 分子式: C21H31N3O4S
• 平均质量: 421.55354
• 单一同位素质量: 421.20352749
• SMILES: C[C@@H](C(=O)O)NS(=O)(=O)c1cccc2c1cccc2N(C)C.C1CCC(CC1)N
• Canonical SMILES: OC(=O)[C@@H](NS(=O)(=O)c1cccc2c1cccc2N(C)C)C.NC1CCCCC1
• InChI: InChI=1S/C15H18N2O4S.C6H13N/c1-10(15(18)19)16-22(20,21)14-9-5-6-11-12(14)7-4-8-13(11)17(2)3;7-6-4-2-1-3-5-6/h4-10,16H,1-3H3,(H,18,19);6H,1-5,7H2/t10-;/m0./s1
• InChIKey: CZUBQNQWSOLSJH-PPHPATTJSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexanamine
• IUPAC传统名: (2S)-2-[5-(dimethylamino)naphthalene-1-sulfonamido]propanoic acid; cyclohexylamine
• 别名: N-[[5-(Dimethylamino)-1-naphthalenyl]sulfonyl]- L-alanine cyclohexylammonium salt; Dansyl-L-alanine cyclohexylammonium salt

登记号

• CAS号: 53332-27-7
• EC号: 258-478-3
• MDL号: MFCD00038927
• PubChem SID: 162227529
• PubChem CID: 6452802

理论计算性质

• Acid pKa: 3.273566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.25290018
• LogD (pH = 7.4): -1.472213
• Log P: 0.4901095
• 摩尔折射率: 84.5699 cm^3
• 极化性: 33.97037 Å^3
• 极化表面积: 86.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• 保存温度: -20°C

详细说明

Sigma Aldrich - D0125

Application
Alanine conjugated to the fluorophore 5-(dimethylamino)naphthalene-1-sulfonyl (dansyl). The unnatural amino acid has been incorporated into expressed proteins by use of a mutated aminoacyl-tRNA synthetase specific for dansylalanine.1,2