(2S)-2-[(2,4-dichlorophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid

• ChemBase编号: 810005
• 分子式: C25H21Cl2NO4
• 平均质量: 470.34454
• 单一同位素质量: 469.08476352
• SMILES: C(=O)([C@@H](Cc1c(cc(cc1)Cl)Cl)CNC(=O)OCC1c2ccccc2c2ccccc12)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NC[C@@H](C(=O)O)Cc1ccc(cc1Cl)Cl
• InChI: InChI=1S/C25H21Cl2NO4/c26-17-10-9-15(23(27)12-17)11-16(24(29)30)13-28-25(31)32-14-22-20-7-3-1-5-18(20)19-6-2-4-8-21(19)22/h1-10,12,16,22H,11,13-14H2,(H,28,31)(H,29,30)/t16-/m0/s1
• InChIKey: ALVXBSMVLRYCLH-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2,4-dichlorophenyl)methyl]-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)propanoic acid
• IUPAC传统名: (2S)-2-[(2,4-dichlorophenyl)methyl]-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: (S)-3-(2,4-DICHLORO-PHENYL)-2-[(9H-FLUOREN-9-YLMETHOXYCARBONYLAMINO)-METHYL]-PROPIONIC ACID

理论计算性质

• Acid pKa: 4.0739813
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.604418
• LogD (pH = 7.4): 2.9279015
• Log P: 6.043014
• 摩尔折射率: 123.6627 cm^3
• 极化性: 49.167595 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 纯度: 98%