(2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 203019
• 分子式: C21H37N3O6S2
• 平均质量: 491.66498
• 单一同位素质量: 491.21237792
• SMILES: C(=O)(N1CCC(C(=O)N[C@H](C(=O)O)CCSC)CC1)[C@@H](NC(=O)OC(C)(C)C)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@H](C(=O)O)CCSC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H37N3O6S2/c1-21(2,3)30-20(29)23-15(8-12-31-4)18(26)24-10-6-14(7-11-24)17(25)22-16(19(27)28)9-13-32-5/h14-16H,6-13H2,1-5H3,(H,22,25)(H,23,29)(H,27,28)/t15-,16-/m0/s1
• InChIKey: ACFPYANAMJFCKM-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-({1-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-({1-[(2S)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164258929
• PubChem CID: 16400490

理论计算性质

• Acid pKa: 3.836211
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.27401286
• LogD (pH = 7.4): -1.852147
• Log P: 1.393244
• 摩尔折射率: 126.8426 cm^3
• 极化性: 49.73821 Å^3
• 极化表面积: 125.04 Å^2
• 可自由旋转的化学键: 13
• 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