(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)sulfanyl]propanoic acid

• ChemBase编号: 38889
• 分子式: C35H32N2O6S
• 平均质量: 608.70338
• 单一同位素质量: 608.19810775
• SMILES: C(CSC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C35H32N2O6S/c38-33(39)32(37-35(41)43-20-31-28-15-7-3-11-24(28)25-12-4-8-16-29(25)31)21-44-18-17-36-34(40)42-19-30-26-13-5-1-9-22(26)23-10-2-6-14-27(23)30/h1-16,30-32H,17-21H2,(H,36,40)(H,37,41)(H,38,39)/t32-/m0/s1
• InChIKey: NLOLNMFTKFRJEO-YTTGMZPUSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)sulfanyl]propanoic acid
• IUPAC传统名: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-[(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)sulfanyl]propanoic acid
• 别名: Di-Fmoc-S-(2-aminoethyl)-L-cysteine

登记号

• MDL号: MFCD12547717
• PubChem SID: 161002196
• PubChem CID: 46737367

理论计算性质

• Acid pKa: 3.5616024
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 4.115859
• LogD (pH = 7.4): 2.6921806
• Log P: 6.0482373
• 摩尔折射率: 169.1872 cm^3
• 极化性: 67.98144 Å^3
• 极化表面积: 113.96 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