(2S)-3-carbamoyl-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}propanoic acid

• ChemBase编号: 211901
• 分子式: C22H38N4O7
• 平均质量: 470.55972
• 单一同位素质量: 470.27404958
• SMILES: C(=O)(N[C@@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@@H](CC(=O)N)C(=O)O)CC1)C(C)C)OC(C)(C)C
• Canonical SMILES: NC(=O)C[C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H](C(C)C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C22H38N4O7/c1-12(2)17(26-21(32)33-22(3,4)5)19(29)24-11-13-6-8-14(9-7-13)18(28)25-15(20(30)31)10-16(23)27/h12-15,17H,6-11H2,1-5H3,(H2,23,27)(H,24,29)(H,25,28)(H,26,32)(H,30,31)/t13-,14-,15-,17+/m0/s1
• InChIKey: HIKJQYULTOCLOZ-QBYUYEEZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-carbamoyl-2-{[(1r,4r)-4-{[(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-methylbutanamido]methyl}cyclohexyl]formamido}propanoic acid
• IUPAC传统名: (2S)-3-carbamoyl-2-{[(1r,4r)-4-{[(2R)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanamido]methyl}cyclohexyl]formamido}propanoic acid

登记号

• PubChem SID: 164267811
• PubChem CID: 16404140

理论计算性质

• Acid pKa: 3.881571
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.0541234
• LogD (pH = 7.4): -2.6536608
• Log P: 0.569369
• 摩尔折射率: 118.2247 cm^3
• 极化性: 46.72411 Å^3
• 极化表面积: 176.92 Å^2
• 可自由旋转的化学键: 12
• 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