(2R)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-(methylsulfanyl)propanoic acid

• ChemBase编号: 203115
• 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)N2CCC(C(=O)N[C@H](C(=O)O)CSC)CC2)CCC1
• Canonical SMILES: CSC[C@@H](C(=O)O)NC(=O)C1CCN(CC1)C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C20H33N3O6S/c1-20(2,3)29-19(28)23-9-5-6-15(23)17(25)22-10-7-13(8-11-22)16(24)21-14(12-30-4)18(26)27/h13-15H,5-12H2,1-4H3,(H,21,24)(H,26,27)/t14-,15-/m0/s1
• InChIKey: GSHBZIROFLLWJC-GJZGRUSLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({1-[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-(methylsulfanyl)propanoic acid
• IUPAC传统名: (2R)-2-({1-[(2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carbonyl]piperidin-4-yl}formamido)-3-(methylsulfanyl)propanoic acid

登记号

• PubChem SID: 164259025
• PubChem CID: 16400542

理论计算性质

• Acid pKa: 3.7582207
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9439563
• LogD (pH = 7.4): -2.4824646
• Log P: 0.79861397
• 摩尔折射率: 112.7316 cm^3
• 极化性: 44.13339 Å^3
• 极化表面积: 116.25 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