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

• ChemBase编号: 212443
• 分子式: C27H41N3O6
• 平均质量: 503.63094
• 单一同位素质量: 503.29953605
• SMILES: C(=O)(N[C@H](C(=O)NC[C@@H]1CC[C@@H](C(=O)N[C@H](C(=O)O)Cc2ccccc2)CC1)C(C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)NC[C@@H]1CC[C@H](CC1)C(=O)N[C@H](C(=O)O)Cc1ccccc1)C(C)C
• InChI: InChI=1S/C27H41N3O6/c1-17(2)22(30-26(35)36-27(3,4)5)24(32)28-16-19-11-13-20(14-12-19)23(31)29-21(25(33)34)15-18-9-7-6-8-10-18/h6-10,17,19-22H,11-16H2,1-5H3,(H,28,32)(H,29,31)(H,30,35)(H,33,34)/t19-,20-,21-,22-/m0/s1
• InChIKey: QWBDJCDPDXGPLW-CMOCDZPBSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164268353
• PubChem CID: 16404461

理论计算性质

• Acid pKa: 4.1130075
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 2.273097
• LogD (pH = 7.4): 0.5837211
• Log P: 3.67445
• 摩尔折射率: 134.9861 cm^3
• 极化性: 53.14312 Å^3
• 极化表面积: 133.83 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds