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

• ChemBase编号: 206658
• 分子式: C25H34N4O6
• 平均质量: 486.56066
• 单一同位素质量: 486.24783483
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)N1CCC(C(=O)N(CC(=O)O)C)CC1)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CN(C(=O)C1CCN(CC1)C(=O)[C@H](Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C25H34N4O6/c1-25(2,3)35-24(34)27-20(13-17-14-26-19-8-6-5-7-18(17)19)23(33)29-11-9-16(10-12-29)22(32)28(4)15-21(30)31/h5-8,14,16,20,26H,9-13,15H2,1-4H3,(H,27,34)(H,30,31)/t20-/m0/s1
• InChIKey: OMRBZJXSRXRSBW-FQEVSTJZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262568
• PubChem CID: 16401654

理论计算性质

• Acid pKa: 3.7801566
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.22099073
• LogD (pH = 7.4): -1.7710027
• Log P: 1.5003874
• 摩尔折射率: 128.7735 cm^3
• 极化性: 50.969227 Å^3
• 极化表面积: 132.04 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds