(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]propanoic acid

• ChemBase编号: 38974
• 分子式: C30H32N2O6
• 平均质量: 516.58488
• 单一同位素质量: 516.22603675
• SMILES: c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)CNC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NCc1ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)16-19-12-14-20(15-13-19)17-31-28(35)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m1/s1
• InChIKey: LGZKNNBERXWTJP-AREMUKBSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]propanoic acid
• IUPAC传统名: (2R)-2-[(tert-butoxycarbonyl)amino]-3-[4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]propanoic acid
• 别名: 4-{[(9H-Fluoren-9-ylmethoxycarbonyl)amino]methyl}-L-phenylalanine, N-BOC protected; Boc-4-(Fmoc-aminomethyl)-D-phenylalanine

登记号

• CAS号: 170157-61-6
• MDL号: MFCD02094577; MFCD01317029
• PubChem SID: 161002281
• PubChem CID: 7130623

理论计算性质

• Acid pKa: 3.9899168
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.8003442
• LogD (pH = 7.4): 2.154684
• Log P: 5.3195095
• 摩尔折射率: 142.5425 cm^3
• 极化性: 56.53458 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false