(2S)-4-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid

• ChemBase编号: 38606
• 分子式: C29H32N2O6
• 平均质量: 504.57418
• 单一同位素质量: 504.22603675
• SMILES: [C@H](NC(=O)OCC1c2c(c3c1cccc3)cccc2)(CCNC(=C1C(=O)CC(CC1=O)(C)C)C)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCNC(=C1C(=O)CC(CC1=O)(C)C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H32N2O6/c1-17(26-24(32)14-29(2,3)15-25(26)33)30-13-12-23(27(34)35)31-28(36)37-16-22-20-10-6-4-8-18(20)19-9-5-7-11-21(19)22/h4-11,22-23,30H,12-16H2,1-3H3,(H,31,36)(H,34,35)/t23-/m0/s1
• InChIKey: HFYGXARWFBONMU-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC传统名: (2S)-4-{[1-(4,4-dimethyl-2,6-dioxocyclohexylidene)ethyl]amino}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• 别名: Fmoc-(N-gamma-1-(4,4-dimethyl-2,6-dioxocyclohex-1-ylidene)ethyl)-L-alpha,gamma-diaminobutyric acid

登记号

• MDL号: MFCD11111552
• PubChem SID: 161001913
• PubChem CID: 46737286

理论计算性质

• Acid pKa: 3.7099626
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.9212142
• LogD (pH = 7.4): 0.41081142
• Log P: 3.713555
• 摩尔折射率: 139.296 cm^3
• 极化性: 54.567013 Å^3
• 极化表面积: 121.8 Å^2
• 可自由旋转的化学键: 9
• 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