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

• ChemBase编号: 213111
• 分子式: C27H41N3O7
• 平均质量: 519.63034
• 单一同位素质量: 519.29445067
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)CC(C)C)(CC1)c1ccccc1)OC(C)(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)C1(CCN(CC1)C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C27H41N3O7/c1-17(2)16-20(22(32)29-21(18(3)31)23(33)34)28-24(35)27(19-10-8-7-9-11-19)12-14-30(15-13-27)25(36)37-26(4,5)6/h7-11,17-18,20-21,31H,12-16H2,1-6H3,(H,28,35)(H,29,32)(H,33,34)/t18?,20-,21-/m0/s1
• InChIKey: BRXJCHCIHOYONE-LLQWEQGGSA-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)-4-methylpentanamido]-3-hydroxybutanoic acid
• IUPAC传统名: (2S)-2-[(2S)-2-{[1-(tert-butoxycarbonyl)-4-phenylpiperidin-4-yl]formamido}-4-methylpentanamido]-3-hydroxybutanoic acid

登记号

• PubChem SID: 164269021
• PubChem CID: 16404861

理论计算性质

• Acid pKa: 3.7379062
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.64179546
• LogD (pH = 7.4): -0.8858257
• Log P: 2.4039807
• 摩尔折射率: 136.8973 cm^3
• 极化性: 53.792126 Å^3
• 极化表面积: 145.27 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