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

• ChemBase编号: 203664
• 分子式: C26H36N4O7
• 平均质量: 516.58664
• 单一同位素质量: 516.25839951
• SMILES: N([C@H](C(=O)O)C(O)C)C(=O)C1CCN(C(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2c[nH]c3c2cccc3)CC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)C(O)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H36N4O7/c1-15(31)21(24(34)35)29-22(32)16-9-11-30(12-10-16)23(33)20(28-25(36)37-26(2,3)4)13-17-14-27-19-8-6-5-7-18(17)19/h5-8,14-16,20-21,27,31H,9-13H2,1-4H3,(H,28,36)(H,29,32)(H,34,35)/t15?,20-,21-/m0/s1
• InChIKey: MEDFAQGSENSRJO-LBTAZEDMSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259574
• PubChem CID: 16400857

理论计算性质

• Acid pKa: 3.6550534
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -0.62711275
• LogD (pH = 7.4): -2.1078992
• Log P: 1.2151407
• 摩尔折射率: 134.3332 cm^3
• 极化性: 53.45237 Å^3
• 极化表面积: 161.06 Å^2
• 可自由旋转的化学键: 10
• 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