2-[(3S)-4-[(tert-butoxy)carbonyl]-3-methyl-2-oxopiperazin-1-yl]acetic acid

• ChemBase编号: 811900
• 分子式: C12H20N2O5
• 平均质量: 272.2976
• 单一同位素质量: 272.13722175
• SMILES: C1(=O)[C@@H](N(CCN1CC(=O)O)C(=O)OC(C)(C)C)C
• Canonical SMILES: C[C@H]1C(=O)N(CCN1C(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C12H20N2O5/c1-8-10(17)13(7-9(15)16)5-6-14(8)11(18)19-12(2,3)4/h8H,5-7H2,1-4H3,(H,15,16)/t8-/m0/s1
• InChIKey: NZZLOAJFJXIMGK-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3S)-4-[(tert-butoxy)carbonyl]-3-methyl-2-oxopiperazin-1-yl]acetic acid
• IUPAC传统名: [(3S)-4-(tert-butoxycarbonyl)-3-methyl-2-oxopiperazin-1-yl]acetic acid
• 别名: (3S)-4-BOC-1-CARBOXYMETHYL-3-METHYL-PIPERAZIN-2-ONE

理论计算性质

• Acid pKa: 3.3772209
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.0254102
• LogD (pH = 7.4): -3.3246315
• Log P: 0.08393002
• 摩尔折射率: 65.9982 cm^3
• 极化性: 25.885607 Å^3
• 极化表面积: 87.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%