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

• ChemBase编号: 205761
• 分子式: C30H36N4O6
• 平均质量: 548.63004
• 单一同位素质量: 548.26348489
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N[C@H](C(=O)O)c2ccccc2)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](c1ccccc1)C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H36N4O6/c1-30(2,3)40-29(39)32-24(17-21-18-31-23-12-8-7-11-22(21)23)27(36)34-15-13-20(14-16-34)26(35)33-25(28(37)38)19-9-5-4-6-10-19/h4-12,18,20,24-25,31H,13-17H2,1-3H3,(H,32,39)(H,33,35)(H,37,38)/t24-,25-/m0/s1
• InChIKey: FMEPNFRVNPJVGF-DQEYMECFSA-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)-2-phenylacetic acid
• IUPAC传统名: (S)-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoyl]piperidin-4-yl}formamido)(phenyl)acetic acid

登记号

• PubChem SID: 164261671
• PubChem CID: 16401441

理论计算性质

• Acid pKa: 3.7056599
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.4197916
• LogD (pH = 7.4): -0.09004894
• Log P: 3.2131407
• 摩尔折射率: 148.2347 cm^3
• 极化性: 58.6932 Å^3
• 极化表面积: 140.83 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