(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-phenylhex-5-enoic acid

• ChemBase编号: 38635
• 分子式: C27H25NO4
• 平均质量: 427.4917
• 单一同位素质量: 427.17835829
• SMILES: [C@H](C/C=C/c1ccccc1)(CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)C[C@@H](NC(=O)OCC1c2ccccc2c2c1cccc2)C/C=C/c1ccccc1
• InChI: InChI=1S/C27H25NO4/c29-26(30)17-20(12-8-11-19-9-2-1-3-10-19)28-27(31)32-18-25-23-15-6-4-13-21(23)22-14-5-7-16-24(22)25/h1-11,13-16,20,25H,12,17-18H2,(H,28,31)(H,29,30)/b11-8+/t20-/m0/s1
• InChIKey: MLWHGLZHUJARIA-ZBWUASRJSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-phenylhex-5-enoic acid; (3S,5E)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-phenylhex-5-enoic acid
• IUPAC传统名: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-phenylhex-5-enoic acid; (3S,5E)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-phenylhex-5-enoic acid
• 别名: Fmoc-4-苯乙烯基-L-β-高丙氨酸; (S)-3-(Fmoc-氨基)-6-苯基-5-己烯酸; Fmoc-4-styryl-L-β-homoalanine; (S)-3-(Fmoc-amino)-6-phenyl-5-hexenoic acid; Fmoc-(S)-3-amino-6-phenyl-5-hexenoic acid

登记号

• CAS号: 270596-45-7
• MDL号: MFCD01861005
• PubChem SID: 161001942; 24888967
• PubChem CID: 5706715

理论计算性质

• Acid pKa: 4.3565197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.224544
• LogD (pH = 7.4): 2.4752488
• Log P: 5.396383
• 摩尔折射率: 124.139 cm^3
• 极化性: 48.972763 Å^3
• 极化表面积: 75.63 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
• 德国WGK号: 3
• TSCA收录: false
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C27H25NO4