(2R)-2-phenyl-2-{[(1r,4r)-4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}acetic acid

• ChemBase编号: 213179
• 分子式: C26H39N3O6
• 平均质量: 489.60436
• 单一同位素质量: 489.28388598
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)CC1)[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1ccccc1)C(=O)O)C(C)C
• InChI: InChI=1S/C26H39N3O6/c1-16(2)20(29-25(34)35-26(3,4)5)23(31)27-15-17-11-13-19(14-12-17)22(30)28-21(24(32)33)18-9-7-6-8-10-18/h6-10,16-17,19-21H,11-15H2,1-5H3,(H,27,31)(H,28,30)(H,29,34)(H,32,33)/t17-,19-,20-,21+/m0/s1
• InChIKey: CSEIMFYFORZMLJ-ZIBCJSCZSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164269089
• PubChem CID: 16404903

理论计算性质

• 极化表面积: 133.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true
• Acid pKa: 3.9648738
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.8425403
• LogD (pH = 7.4): 0.2069102
• Log P: 3.3857887
• 摩尔折射率: 130.2311 cm^3
• 极化性: 51.30457 Å^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds