(2R)-2-({1-[(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-methylpentanoic acid

• ChemBase编号: 213874
• 分子式: C27H39N3O6S
• 平均质量: 533.68006
• 单一同位素质量: 533.25595698
• SMILES: N1([C@@H](C(=O)N2CCC(C(=O)N[C@@H](C(=O)O)CC(C)C)(CC2)c2ccccc2)CSC1)C(=O)OC(C)(C)C
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)C1(CCN(CC1)C(=O)[C@H]1CSCN1C(=O)OC(C)(C)C)c1ccccc1)C
• InChI: InChI=1S/C27H39N3O6S/c1-18(2)15-20(23(32)33)28-24(34)27(19-9-7-6-8-10-19)11-13-29(14-12-27)22(31)21-16-37-17-30(21)25(35)36-26(3,4)5/h6-10,18,20-21H,11-17H2,1-5H3,(H,28,34)(H,32,33)/t20-,21-/m1/s1
• InChIKey: IAGCYIUHTJNDNX-NHCUHLMSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({1-[(4S)-3-[(tert-butoxy)carbonyl]-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-methylpentanoic acid
• IUPAC传统名: (2R)-2-({1-[(4S)-3-(tert-butoxycarbonyl)-1,3-thiazolidine-4-carbonyl]-4-phenylpiperidin-4-yl}formamido)-4-methylpentanoic acid

登记号

• PubChem SID: 164269784
• PubChem CID: 16405224

理论计算性质

• Acid pKa: 3.9945583
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6526766
• LogD (pH = 7.4): 0.005201491
• Log P: 3.167385
• 摩尔折射率: 141.3837 cm^3
• 极化性: 55.4939 Å^3
• 极化表面积: 116.25 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

产品相关信息

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