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

• ChemBase编号: 39463
• 分子式: C35H42N4O7S
• 平均质量: 662.79558
• 单一同位素质量: 662.2774207
• SMILES: C([C@@H](CCCNC(=N)NS(=O)(=O)c1c(c2c(c(c1C)C)OC(C2)(C)C)C)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C
• InChI: InChI=1S/C35H42N4O7S/c1-20-21(2)32(22(3)28-18-35(4,5)46-31(20)28)47(43,44)39-33(36)37-16-10-11-23(17-30(40)41)38-34(42)45-19-29-26-14-8-6-12-24(26)25-13-7-9-15-27(25)29/h6-9,12-15,23,29H,10-11,16-19H2,1-5H3,(H,38,42)(H,40,41)(H3,36,37,39)/t23-/m1/s1
• InChIKey: SPUZTADXOCHTJW-HSZRJFAPSA-N

名称和登记号

名称

• IUPAC标准名: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-{3-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}hexanoic acid
• IUPAC传统名: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-6-[3-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]hexanoic acid
• 别名: Fmoc-Nw-2,2,4,6,7-pentamethyl-dihydrobenzofuran-5-sulfonyl-L-beta-homoarginine

登记号

• MDL号: MFCD00235804
• PubChem SID: 161002770
• PubChem CID: 56773403

理论计算性质

• Acid pKa: 4.023249
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 4.364063
• LogD (pH = 7.4): 2.8462226
• Log P: 4.571781
• 摩尔折射率: 189.7744 cm^3
• 极化性: 70.63695 Å^3
• 极化表面积: 166.91 Å^2
• 可自由旋转的化学键: 11
• 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