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

• ChemBase编号: 203900
• 分子式: C27H36N4O8
• 平均质量: 544.59674
• 单一同位素质量: 544.25331413
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)CCC(=O)O)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H36N4O8/c1-27(2,3)39-26(38)30-21(14-17-15-28-19-7-5-4-6-18(17)19)24(35)31-12-10-16(11-13-31)23(34)29-20(25(36)37)8-9-22(32)33/h4-7,15-16,20-21,28H,8-14H2,1-3H3,(H,29,34)(H,30,38)(H,32,33)(H,36,37)/t20-,21-/m0/s1
• InChIKey: IGMNXCQVDXERDZ-SFTDATJTSA-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)pentanedioic acid
• IUPAC传统名: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)pentanedioic acid

登记号

• PubChem SID: 164259810
• PubChem CID: 16400995

理论计算性质

• Acid pKa: 3.478357
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -1.6504724
• LogD (pH = 7.4): -4.807763
• Log P: 1.492325
• 摩尔折射率: 139.1611 cm^3
• 极化性: 55.223213 Å^3
• 极化表面积: 178.13 Å^2
• 可自由旋转的化学键: 12
• 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