(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-{1-[(2,2,4,6,7-pentamethyl-2,3-dihydro-1-benzofuran-5-yl)sulfonyl](13C,15N3)carbamimidamido}(1,2,3,4,5-13C5)pentanoic acid

• ChemBase编号: 135855
• 分子式: C34H40N4O7S
• 平均质量: 658.69856462
• 单一同位素质量: 658.27003924
• SMILES: Cc1c(c(c(c2c1OC(C2)(C)C)C)S(=O)(=O)[15NH][13C](=[15NH])[15NH][13CH2][13CH2][13CH2][13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2)C
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH2][13CH2][13CH2][15NH][13C](=[15NH])[15NH]S(=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/i10+1,15+1,16+1,28+1,31+1,32+1,35+1,36+1,37+1,38+1
• InChIKey: HNICLNKVURBTKV-NJBLHHMJSA-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](^1^3C,^1^5N₃)carbamimidamido}(1,2,3,4,5-^1^3C₅)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)(^1^3C,^1^5N₃)carbamimidamido](1,2,3,4,5-^1^3C₅)pentanoic acid
• 别名: L-Arginine-13C6,15N4 Na-Fmoc-Nw-Pbf derivative; Fmoc-Arg(Pbf)-OH-13C6,15N4

登记号

• CAS号: 1217461-89-6
• MDL号: MFCD08702962
• PubChem SID: 162230126
• PubChem CID: 71309444

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

• 质量偏移: M+10

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36
• 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

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 658.40 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C28H4015N4O7S

详细说明

Sigma Aldrich - 653659

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.