(2S)-3-methyl-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}pentanoic acid

• ChemBase编号: 210985
• 分子式: C24H41N3O6
• 平均质量: 467.59884
• 单一同位素质量: 467.29953605
• SMILES: C(=O)(N1[C@H](C(=O)NC[C@H]2CC[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)CC2)CCC1)OC(C)(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H]1CC[C@H](CC1)CNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C24H41N3O6/c1-6-15(2)19(22(30)31)26-20(28)17-11-9-16(10-12-17)14-25-21(29)18-8-7-13-27(18)23(32)33-24(3,4)5/h15-19H,6-14H2,1-5H3,(H,25,29)(H,26,28)(H,30,31)/t15?,16-,17-,18-,19-/m0/s1
• InChIKey: FPGCWHRLVNLPSA-WNBKYALVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-{[(1r,4r)-4-({[(2S)-1-[(tert-butoxy)carbonyl]pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}pentanoic acid
• IUPAC传统名: (2S)-3-methyl-2-{[(1r,4r)-4-({[(2S)-1-(tert-butoxycarbonyl)pyrrolidin-2-yl]formamido}methyl)cyclohexyl]formamido}pentanoic acid

登记号

• PubChem SID: 164266895
• PubChem CID: 16403592

理论计算性质

• Acid pKa: 4.233311
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4480934
• LogD (pH = 7.4): -0.2751957
• Log P: 2.7353578
• 摩尔折射率: 122.6572 cm^3
• 极化性: 48.38559 Å^3
• 极化表面积: 125.04 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

• 分类: Derivatives & analogs of Natural Compounds