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

• ChemBase编号: 211507
• 分子式: C27H41N3O6
• 平均质量: 503.63094
• 单一同位素质量: 503.29953605
• SMILES: N(C(=O)[C@@H]1CC[C@@H](CNC(=O)[C@@H](NC(=O)OC(C)(C)C)C(CC)C)CC1)[C@@H](C(=O)O)c1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C27H41N3O6/c1-6-17(2)21(30-26(35)36-27(3,4)5)24(32)28-16-18-12-14-20(15-13-18)23(31)29-22(25(33)34)19-10-8-7-9-11-19/h7-11,17-18,20-22H,6,12-16H2,1-5H3,(H,28,32)(H,29,31)(H,30,35)(H,33,34)/t17?,18-,20-,21-,22+/m0/s1
• InChIKey: LJFXMYJWGWDOHP-KGZGCZEESA-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-methylpentanamido]methyl}cyclohexyl]formamido}acetic acid
• IUPAC传统名: (R)-phenyl({[(1r,4r)-4-{[(2S)-2-[(tert-butoxycarbonyl)amino]-3-methylpentanamido]methyl}cyclohexyl]formamido})acetic acid

登记号

• PubChem SID: 164267417
• PubChem CID: 16403906

理论计算性质

• Acid pKa: 3.9648738
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.287109
• LogD (pH = 7.4): 0.6514789
• Log P: 3.8303573
• 摩尔折射率: 134.8321 cm^3
• 极化性: 53.139393 Å^3
• 极化表面积: 133.83 Å^2
• 可自由旋转的化学键: 12
• 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