(2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-3-carbamoylpropanoic acid

• ChemBase编号: 214107
• 分子式: C26H38N4O7
• 平均质量: 518.60252
• 单一同位素质量: 518.27404958
• SMILES: C(=O)(C1(CCN(C(=O)OC(C)(C)C)CC1)c1ccccc1)N[C@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)C(C)C
• Canonical SMILES: CC([C@@H](C(=O)N[C@H](C(=O)O)CC(=O)N)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C26H38N4O7/c1-16(2)20(21(32)28-18(22(33)34)15-19(27)31)29-23(35)26(17-9-7-6-8-10-17)11-13-30(14-12-26)24(36)37-25(3,4)5/h6-10,16,18,20H,11-15H2,1-5H3,(H2,27,31)(H,28,32)(H,29,35)(H,33,34)/t18-,20-/m0/s1
• InChIKey: PINOSKUWZDNSAQ-ICSRJNTNSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-2-({1-[(tert-butoxy)carbonyl]-4-phenylpiperidin-4-yl}formamido)-3-methylbutanamido]-3-carbamoylpropanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-3-methylbutanamido]-3-carbamoylpropanoic acid

登记号

• PubChem SID: 164270017
• PubChem CID: 16405277

理论计算性质

• Acid pKa: 3.65597
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.62239486
• LogD (pH = 7.4): -2.103738
• Log P: 1.2189462
• 摩尔折射率: 134.1144 cm^3
• 极化性: 52.573677 Å^3
• 极化表面积: 168.13 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds