(1r,4r)-4-{[(2S)-2-{[(4R)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidin-4-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic acid

• ChemBase编号: 210261
• 分子式: C20H33N3O6S
• 平均质量: 443.55752
• 单一同位素质量: 443.20900679
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)N[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)O)CC2)C)CSC1
• Canonical SMILES: O=C([C@@H](NC(=O)[C@@H]1CSCN1C(=O)OC(C)(C)C)C)NC[C@@H]1CC[C@H](CC1)C(=O)O
• InChI: InChI=1S/C20H33N3O6S/c1-12(16(24)21-9-13-5-7-14(8-6-13)18(26)27)22-17(25)15-10-30-11-23(15)19(28)29-20(2,3)4/h12-15H,5-11H2,1-4H3,(H,21,24)(H,22,25)(H,26,27)/t12-,13-,14-,15-/m0/s1
• InChIKey: RSCLXFAWZIXTNW-AJNGGQMLSA-N

名称和登记号

名称

• IUPAC标准名: (1r,4r)-4-{[(2S)-2-{[(4R)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidin-4-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic acid
• IUPAC传统名: (1r,4r)-4-{[(2S)-2-{[(4R)-3-(tert-butoxycarbonyl)-1,3-thiazolidin-4-yl]formamido}propanamido]methyl}cyclohexane-1-carboxylic acid

登记号

• PubChem SID: 164266171
• PubChem CID: 16403206

理论计算性质

• Acid pKa: 4.2777357
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.018286658
• LogD (pH = 7.4): -1.7153955
• Log P: 1.2636977
• 摩尔折射率: 111.8204 cm^3
• 极化性: 44.139313 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds