4-[(2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase编号: 38886
• 分子式: C37H34N2O8S
• 平均质量: 666.73946
• 单一同位素质量: 666.20358706
• SMILES: C(CCSCC(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NC(C(=O)O)CSCCC(C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C37H34N2O8S/c40-34(41)32(38-36(44)46-19-30-26-13-5-1-9-22(26)23-10-2-6-14-27(23)30)17-18-48-21-33(35(42)43)39-37(45)47-20-31-28-15-7-3-11-24(28)25-12-4-8-16-29(25)31/h1-16,30-33H,17-21H2,(H,38,44)(H,39,45)(H,40,41)(H,42,43)
• InChIKey: HTUWSGAPOVGKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC传统名: 4-[(2-carboxy-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethyl)sulfanyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• 别名: Di-Fmoc-DL-cystathionine

登记号

• MDL号: MFCD04974559
• PubChem SID: 161002193
• PubChem CID: 46737365

理论计算性质

• Acid pKa: 3.2031446
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 2.02903
• LogD (pH = 7.4): -0.7671926
• Log P: 5.9540443
• 摩尔折射率: 179.7285 cm^3
• 极化性: 72.16251 Å^3
• 极化表面积: 151.26 Å^2
• 可自由旋转的化学键: 15
• 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