(2S)-1-[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

• ChemBase编号: 211373
• 分子式: C27H39N3O6
• 平均质量: 501.61506
• 单一同位素质量: 501.28388598
• SMILES: N1(C(=O)[C@@H]2CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc3ccccc3)CC2)[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N1CCC[C@H]1C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C27H39N3O6/c1-27(2,3)36-26(35)29-21(16-18-8-5-4-6-9-18)23(31)28-17-19-11-13-20(14-12-19)24(32)30-15-7-10-22(30)25(33)34/h4-6,8-9,19-22H,7,10-17H2,1-3H3,(H,28,31)(H,29,35)(H,33,34)/t19-,20-,21-,22-/m0/s1
• InChIKey: XECYIWLLQYXKTA-CMOCDZPBSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-1-[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid
• IUPAC传统名: (2S)-1-[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido]methyl}cyclohexanecarbonyl]pyrrolidine-2-carboxylic acid

登记号

• PubChem SID: 164267283
• PubChem CID: 16403828

理论计算性质

• Acid pKa: 4.054648
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6024846
• LogD (pH = 7.4): -0.06729853
• Log P: 3.0596201
• 摩尔折射率: 133.6796 cm^3
• 极化性: 52.42405 Å^3
• 极化表面积: 125.04 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