3-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}methyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-olate

• ChemBase编号: 87146
• 分子式: C12H21N2O3S-
• 平均质量: 273.37174
• 单一同位素质量: 273.12728854
• SMILES: N1(C(C(=CC1(C)C)CSC[C@H](N)C(=O)O)(C)C)[O-]
• Canonical SMILES: N[C@H](C(=O)O)CSCC1=CC(N(C1(C)C)[O-])(C)C
• InChI: InChI=1S/C12H21N2O3S/c1-11(2)5-8(12(3,4)14(11)17)6-18-7-9(13)10(15)16/h5,9H,6-7,13H2,1-4H3,(H,15,16)/q-1/t9-/m0/s1
• InChIKey: DALIMQZONOXIPR-VIFPVBQESA-N

名称和登记号

名称

• IUPAC标准名: 3-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}methyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-olate
• IUPAC传统名: 3-({[(2R)-2-amino-2-carboxyethyl]sulfanyl}methyl)-2,2,5,5-tetramethylpyrrol-1-olate
• 别名: L-2-Amino-3-[thiomethyl-1-(1-oxyl-2,2,5,5-tetramethyl-3-pyrrolinyl)]propionic acid

登记号

• MDL号: MFCD07783012
• PubChem SID: 162074262
• PubChem CID: 44119297

理论计算性质

• Acid pKa: 2.61103
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.852043
• LogD (pH = 7.4): -1.8589272
• Log P: -1.8519154
• 摩尔折射率: 72.5191 cm^3
• 极化性: 28.835781 Å^3
• 极化表面积: 89.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

详细说明

Apollo Scientific Ltd - OR3040T

A synthetic spin-labelled amino which can be used as a biophysical probe to detect structural changes in proteins & the interaction of proteins with other macromolecules.