(2S)-3-methyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]methyl}cyclohexyl]formamido}pentanoic acid

• ChemBase编号: 210613
• 分子式: C28H43N3O6
• 平均质量: 517.65752
• 单一同位素质量: 517.31518611
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc2ccccc2)CC1)[C@H](C(=O)O)C(CC)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C28H43N3O6/c1-6-18(2)23(26(34)35)31-24(32)21-14-12-20(13-15-21)17-29-25(33)22(16-19-10-8-7-9-11-19)30-27(36)37-28(3,4)5/h7-11,18,20-23H,6,12-17H2,1-5H3,(H,29,33)(H,30,36)(H,31,32)(H,34,35)/t18?,20-,21-,22-,23-/m0/s1
• InChIKey: CBWJKXILXQCQBK-BJQXYRRGSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266523
• PubChem CID: 16403392

理论计算性质

• Acid pKa: 4.233311
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.8317542
• LogD (pH = 7.4): 1.1084648
• Log P: 4.1190186
• 摩尔折射率: 139.5871 cm^3
• 极化性: 54.97866 Å^3
• 极化表面积: 133.83 Å^2
• 可自由旋转的化学键: 13
• 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