(2R)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase编号: 152434
• 分子式: C31H30N2O6
• 平均质量: 526.5797
• 单一同位素质量: 526.21038669
• SMILES: CC(C)(C)OC(=O)n1cc(c2c1cccc2)C[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1cn(c2c1cccc2)C(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H30N2O6/c1-31(2,3)39-30(37)33-17-19(20-10-8-9-15-27(20)33)16-26(28(34)35)32-29(36)38-18-25-23-13-6-4-11-21(23)22-12-5-7-14-24(22)25/h4-15,17,25-26H,16,18H2,1-3H3,(H,32,36)(H,34,35)/t26-/m1/s1
• InChIKey: ADOHASQZJSJZBT-AREMUKBSSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC传统名: (2R)-3-[1-(tert-butoxycarbonyl)indol-3-yl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• 别名: Nα-芴甲氧羰基-N(in)-叔丁氧羰基-D-色氨酸; Nα-Fmoc-N(in)-Boc-D-tryptophan; Fmoc-D-Trp(Boc)-OH; (2R)-3-{1-[(tert-butoxy)carbonyl]-1H-indol-3-yl}-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

登记号

• CAS号: 163619-04-3
• MDL号: MFCD00153367
• Beilstein号: 7062970
• PubChem SID: 24870869; 162246579
• PubChem CID: 16213150

理论计算性质

• Acid pKa: 3.5292902
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.8299673
• LogD (pH = 7.4): 2.4270358
• Log P: 5.793465
• 摩尔折射率: 144.9821 cm^3
• 极化性: 58.751083 Å^3
• 极化表面积: 106.86 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

分子性质

理化性质

• 疏水性(logP): 6.777

安全信息

• 德国WGK号: 3
• 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: ≥95.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C31H30N2O6

详细说明

Sigma Aldrich - 47309

包装
5 g in poly bottle