methyl (2S)-2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}-4-methylpentanoate

• ChemBase编号: 185131
• 分子式: C31H48N4O10
• 平均质量: 636.73362
• 单一同位素质量: 636.33704376
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@H](C(=O)OC)CC(C)C)C)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)C(Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C)CC(C)C
• InChI: InChI=1S/C31H48N4O10/c1-18(2)15-23(27(39)42-10)34-24(36)17-32-25(37)19(3)33-26(38)22(35-28(40)44-30(4,5)6)16-20-11-13-21(14-12-20)43-29(41)45-31(7,8)9/h11-14,18-19,22-23H,15-17H2,1-10H3,(H,32,37)(H,33,38)(H,34,36)(H,35,40)/t19-,22?,23-/m0/s1
• InChIKey: XPIKJJTYHJXRKY-LRSMGMEUSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-{2-[(2S)-2-(2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido)propanamido]acetamido}-4-methylpentanoate
• IUPAC传统名: methyl (2S)-2-{2-[(2S)-2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido}propanamido]acetamido}-4-methylpentanoate

登记号

• PubChem SID: 164241041
• PubChem CID: 16396189

理论计算性质

• Acid pKa: 11.674677
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 3.0719068
• LogD (pH = 7.4): 3.0718868
• Log P: 3.0719073
• 摩尔折射率: 162.3919 cm^3
• 极化性: 64.24486 Å^3
• 极化表面积: 187.46 Å^2
• 可自由旋转的化学键: 19
• 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