(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid

• ChemBase编号: 38398
• 分子式: C34H40N4O7S
• 平均质量: 648.769
• 单一同位素质量: 648.26177064
• SMILES: N(C(=N)NCCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)S(=O)(=O)c1c(c(c2c(c1C)CC(O2)(C)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C34H40N4O7S/c1-19-20(2)30(21(3)26-17-34(4,5)45-29(19)26)46(42,43)38-32(35)36-16-10-15-28(31(39)40)37-33(41)44-18-27-24-13-8-6-11-22(24)23-12-7-9-14-25(23)27/h6-9,11-14,27-28H,10,15-18H2,1-5H3,(H,37,41)(H,39,40)(H3,35,36,38)/t28-/m0/s1
• InChIKey: HNICLNKVURBTKV-NDEPHWFRSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid
• IUPAC传统名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[1-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoic acid
• 别名: Nα-Fmoc-Nω-Pbf-L-精氨酸; Nα-芴甲氧羰酰基-Nω-(2,2,4,6,7-五甲基二氢苯并呋喃-5-磺酰)-L-精氨酸; Nα-Fmoc-Nω-(2,2,4,6,7-pentamethyldihydrobenzofuran-5-sulfonyl)-L-arginine; Nα-Fmoc-Nω-Pbf-L-arginine; (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-[1-(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-sulfonyl)carbamimidamido]pentanoic acid; N-Alpha-Fmoc-N-g-(2,2,4,6,7-pentamethyl-dihydrobenzofuran-5-sulfonyl)-L-arginine; Fmoc-Arg(Pbf)-OH

登记号

• CAS号: 154445-77-9
• MDL号: MFCD00235804
• Beilstein号: 8302671
• PubChem SID: 24894980; 161001705; 24870912
• PubChem CID: 11354259

理论计算性质

• Acid pKa: 3.3830805
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 3.9379342
• LogD (pH = 7.4): 2.5561059
• Log P: 4.237705
• 摩尔折射率: 185.1501 cm^3
• 极化性: 68.79857 Å^3
• 极化表面积: 166.91 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 比旋光度: [α]/D -5.5±1.0°, c = 1 in DMF
• 疏水性(logP): 5.685

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1; 3
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-36
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 保存温度: -20°C

产品相关信息

• 纯度: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C34H40N4O7S

详细说明

Sigma Aldrich - 47349

包装
5, 25 g in poly bottle