(2R)-2-acetamido-3-methyl-3-(nitrososulfanyl)butanoic acid

• ChemBase编号: 175421
• 分子式: C7H12N2O4S
• 平均质量: 220.24618
• 单一同位素质量: 220.05177787
• SMILES: S(C([C@H](NC(=O)C)C(=O)O)(C)C)N=O
• Canonical SMILES: O=NSC([C@@H](C(=O)O)NC(=O)C)(C)C
• InChI: InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m1/s1
• InChIKey: ZIIQCSMRQKCOCT-RXMQYKEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-acetamido-3-methyl-3-(nitrososulfanyl)butanoic acid
• IUPAC传统名: (2R)-2-acetamido-3-methyl-3-(nitrososulfanyl)butanoic acid
• 别名: SNAP(D); N-Acetyl-3-(nitrosothio)-D-valine; N-Acetyl-S-nitroso-D-penicillamine; S-Nitroso-N-acetylpenicillamine; S-Nitroso-N-acetyl-D-β,β-dimethylcysteine

登记号

• CAS号: 79032-48-7
• PubChem SID: 164231331
• PubChem CID: 157991

理论计算性质

• Acid pKa: 3.3565793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7327143
• LogD (pH = 7.4): -3.0171466
• Log P: 0.39634806
• 摩尔折射率: 51.9278 cm^3
• 极化性: 19.724411 Å^3
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Green Crystalline Solid

详细说明

Toronto Research Chemicals - N522050

The D-isomer of SNAP. Serves as an NO donor.

参考文献

• Al-Sa’doni, H.H., et al.: Nitriic Oxide, 4,6, 550 (2000)