(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-(1H-indol-3-yl)propanoic acid

• ChemBase编号: 202407
• 分子式: C31H38N4O6
• 平均质量: 562.65662
• 单一同位素质量: 562.27913496
• SMILES: c1(c[nH]c2c1cccc2)C[C@H](NC(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)CC1)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)Cc1ccccc1
• InChI: InChI=1S/C31H38N4O6/c1-31(2,3)41-30(40)34-25(17-20-9-5-4-6-10-20)28(37)35-15-13-21(14-16-35)27(36)33-26(29(38)39)18-22-19-32-24-12-8-7-11-23(22)24/h4-12,19,21,25-26,32H,13-18H2,1-3H3,(H,33,36)(H,34,40)(H,38,39)/t25-,26-/m0/s1
• InChIKey: FFLUDEOXZBQHJV-UIOOFZCWSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-(1H-indol-3-yl)propanoic acid
• IUPAC传统名: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanoyl]piperidin-4-yl}formamido)-3-(1H-indol-3-yl)propanoic acid

登记号

• PubChem SID: 164258317
• PubChem CID: 16400143

理论计算性质

• LogD (pH = 7.4): 0.31058943
• Log P: 3.501802
• 摩尔折射率: 152.9897 cm^3
• 极化性: 60.535973 Å^3
• 极化表面积: 140.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false
• Acid pKa: 3.9423327
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.9368714

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds