(2R)-2-{2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetamido}-3-(1H-imidazol-4-yl)propanoic acid

• ChemBase编号: 182950
• 分子式: C30H42N6O10
• 平均质量: 646.68868
• 单一同位素质量: 646.29624157
• SMILES: C(=O)(N[C@H](C(=O)NCC(=O)N[C@@H](C(=O)O)Cc1nc[nH]c1)C)[C@H](NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)OC(C)(C)C)cc1
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1nc[nH]c1)CNC(=O)[C@@H](NC(=O)[C@@H](Cc1ccc(cc1)OC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H42N6O10/c1-17(24(38)32-15-23(37)35-22(26(40)41)13-19-14-31-16-33-19)34-25(39)21(36-27(42)45-29(2,3)4)12-18-8-10-20(11-9-18)44-28(43)46-30(5,6)7/h8-11,14,16-17,21-22H,12-13,15H2,1-7H3,(H,31,33)(H,32,38)(H,34,39)(H,35,37)(H,36,42)(H,40,41)/t17-,21+,22+/m0/s1
• InChIKey: BRYNWTBQIJXYJY-MTNREXPMSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{2-[(2S)-2-[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-{[(tert-butoxy)carbonyl]oxy}phenyl)propanamido]propanamido]acetamido}-3-(1H-imidazol-4-yl)propanoic acid
• IUPAC传统名: (2R)-2-{2-[(2S)-2-[(2R)-2-[(tert-butoxycarbonyl)amino]-3-{4-[(tert-butoxycarbonyl)oxy]phenyl}propanamido]propanamido]acetamido}-3-(1H-imidazol-4-yl)propanoic acid

登记号

• PubChem SID: 164238860
• PubChem CID: 16395573

理论计算性质

• Acid pKa: 3.563029
• 质子受体: 9
• 质子供体: 6
• LogD (pH = 5.5): -0.07060011
• LogD (pH = 7.4): -0.926492
• Log P: -0.0390587
• 摩尔折射率: 160.9452 cm^3
• 极化性: 63.115803 Å^3
• 极化表面积: 227.14 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: *D-isomer
• 分类: Rare Derivatives of Natural Compounds