(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methyl(1-13C)pentanoic acid

• ChemBase编号: 149639
• 分子式: C21H23NO4
• 平均质量: 354.40427484
• 单一同位素质量: 354.16606306
• SMILES: CC(C)C[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CC(C[C@@H]([13C](=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m0/s1/i20+1
• InChIKey: CBPJQFCAFFNICX-CHPITSPMSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methyl(1-^1^3C)pentanoic acid
• IUPAC传统名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methyl(1-^1^3C)pentanoic acid
• 别名: N-(9-Fluorenylmethoxycarbonyl)-L-leucine-1-13C; L-Leucine-1-13C, N-Fmoc; Fmoc-Leu-OH-1-13C

登记号

• CAS号: 202114-53-2
• MDL号: MFCD00190328
• PubChem SID: 24872150; 162243802
• PubChem CID: 16213314

理论计算性质

• Acid pKa: 3.911515
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.704829
• LogD (pH = 7.4): 1.0918231
• Log P: 4.299427
• 摩尔折射率: 98.2507 cm^3
• 极化性: 39.52138 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 152-156 °C(lit.)
• 比旋光度: [α]20/D -25°, c = 0.5 in DMF
• 质量偏移: M+1

安全信息

• 德国WGK号: 3

产品相关信息

• 同位素纯度: 99 atom % 13C
• Mol. Weight: mol wt 354.42 by atom % calculation
• 线性分子式: (CH3)2CHCH2CH(NH-Fmoc)13CO2H

详细说明

Sigma Aldrich - 485934

包装
1 g in glass bottle
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.