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

• ChemBase编号: 152543
• 分子式: C24H38N4O7S
• 平均质量: 526.64612
• 单一同位素质量: 526.24612058
• SMILES: Cc1c(c(c(c2c1OC(C2)(C)C)C)S(=O)(=O)NC(=N)NCCC[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)CCCNC(=N)NS(=O)(=O)c1c(C)c(C)c2c(c1C)CC(O2)(C)C
• InChI: InChI=1S/C24H38N4O7S/c1-13-14(2)19(15(3)16-12-24(7,8)34-18(13)16)36(32,33)28-21(25)26-11-9-10-17(20(29)30)27-22(31)35-23(4,5)6/h17H,9-12H2,1-8H3,(H,27,31)(H,29,30)(H3,25,26,28)/t17-/m0/s1
• InChIKey: CVFXPOKENLGCID-KRWDZBQOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-5-{3-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl]carbamimidamido}pentanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-5-[3-(2,2,4,6,7-pentamethyl-3H-1-benzofuran-5-ylsulfonyl)carbamimidamido]pentanoic acid
• 别名: Nα-Boc-Nω-(2,2,4,6,7-五甲基-二氢苯并呋喃-5-磺酰基)-L-精氨酸; Nα-Boc-Nω-Pbf-L-精氨酸; Nα-Boc-Nω-(2,2,4,6,7-pentamethyl-dihydrobenzofuran-5-sulfonyl)-L-arginine; Nα-Boc-Nω-Pbf-L-arginine; Boc-Arg(Pbf)-OH

登记号

• CAS号: 200124-22-7
• MDL号: MFCD00236821
• PubChem SID: 162246688; 24849024
• PubChem CID: 11341472

理论计算性质

• Acid pKa: 3.420386
• 质子受体: 8
• 质子供体: 5
• LogD (pH = 5.5): 1.8088526
• LogD (pH = 7.4): 0.4173312
• Log P: 2.1277845
• 摩尔折射率: 145.9433 cm^3
• 极化性: 52.79599 Å^3
• 极化表面积: 166.91 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

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C24H38N4O7S

详细说明

Sigma Aldrich - 15038

General description
可含有 ~10% 溶剂
包装
5 g in poly bottle