methyl (2R)-2-[(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)formamido]-4-(methylsulfanyl)butanoate

• ChemBase编号: 180717
• 分子式: C18H32N2O5S
• 平均质量: 388.52208
• 单一同位素质量: 388.20319313
• SMILES: C(=O)(C1(NC(=O)OC(C)(C)C)CCCCC1)N[C@@H](C(=O)OC)CCSC
• Canonical SMILES: CSCC[C@H](C(=O)OC)NC(=O)C1(CCCCC1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C18H32N2O5S/c1-17(2,3)25-16(23)20-18(10-7-6-8-11-18)15(22)19-13(9-12-26-5)14(21)24-4/h13H,6-12H2,1-5H3,(H,19,22)(H,20,23)/t13-/m1/s1
• InChIKey: PJWIISKJQQDEDD-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[(1-{[(tert-butoxy)carbonyl]amino}cyclohexyl)formamido]-4-(methylsulfanyl)butanoate
• IUPAC传统名: methyl (2R)-2-({1-[(tert-butoxycarbonyl)amino]cyclohexyl}formamido)-4-(methylsulfanyl)butanoate

登记号

• PubChem SID: 164236627
• PubChem CID: 7074639

理论计算性质

• Acid pKa: 12.348968
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6328428
• LogD (pH = 7.4): 2.6328387
• Log P: 2.632843
• 摩尔折射率: 101.0856 cm^3
• 极化性: 40.149864 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Diastereomers & Rotamers
• 分类: Rare Derivatives of Natural Compounds