(2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid

• ChemBase编号: 163297
• 分子式: C11H22N2O3
• 平均质量: 230.30398
• 单一同位素质量: 230.16304257
• SMILES: C([C@@H](C(=O)O)NC(=O)NC(C)(C)C)(C)(C)C
• Canonical SMILES: O=C(NC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H22N2O3/c1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6/h7H,1-6H3,(H,14,15)(H2,12,13,16)/t7-/m1/s1
• InChIKey: RAAPXVRHYBAJQU-SSDOTTSWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid
• IUPAC传统名: (2S)-2-[(tert-butylcarbamoyl)amino]-3,3-dimethylbutanoic acid
• 别名: (2S)-2-(tert-Butylaminocarbonylamino)-3,3-dimethylbutanoic Acid; N-[[(1,1-Dimethylethyl)amino]carbonyl]-3-methyl-L-valine; N-tert-Butylcarbamoyl-L-tert-leucine

登记号

• CAS号: 101968-85-8
• PubChem SID: 162257432
• PubChem CID: 23659740

理论计算性质

• Acid pKa: 4.3597517
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.280882
• LogD (pH = 7.4): -1.4689785
• Log P: 1.4497216
• 摩尔折射率: 60.7138 cm^3
• 极化性: 23.889353 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B690780

Reagent in the preparation of therapeutic agents.