(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{[(4-methylphenyl)diphenylmethyl]amino}pentanoic acid

• ChemBase编号: 38724
• 分子式: C40H38N2O4
• 平均质量: 610.74072
• 单一同位素质量: 610.28315771
• SMILES: N(C(c1ccc(cc1)C)(c1ccccc1)c1ccccc1)CCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: Cc1ccc(cc1)C(c1ccccc1)(c1ccccc1)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C40H38N2O4/c1-28-22-24-31(25-23-28)40(29-13-4-2-5-14-29,30-15-6-3-7-16-30)41-26-12-21-37(38(43)44)42-39(45)46-27-36-34-19-10-8-17-32(34)33-18-9-11-20-35(33)36/h2-11,13-20,22-25,36-37,41H,12,21,26-27H2,1H3,(H,42,45)(H,43,44)/t37-/m0/s1
• InChIKey: RRYSGISHZIBOJC-QNGWXLTQSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{[(4-methylphenyl)diphenylmethyl]amino}pentanoic acid
• IUPAC传统名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{[(4-methylphenyl)diphenylmethyl]amino}pentanoic acid
• 别名: Fmoc-(Nd-4-methyltrityl)-L-ornithine

登记号

• MDL号: MFCD00797872
• PubChem SID: 161002031
• PubChem CID: 46737311

理论计算性质

• Acid pKa: 3.4895356
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 6.097628
• LogD (pH = 7.4): 6.072826
• Log P: 6.0992093
• 摩尔折射率: 182.1543 cm^3
• 极化性: 71.66056 Å^3
• 极化表面积: 87.66 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false