(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(13C)methyl(1,2,3,4-13C4)butanoic acid

• ChemBase编号: 136092
• 分子式: C20H21NO4
• 平均质量: 345.34172309
• 单一同位素质量: 345.16086724
• SMILES: [13CH3][13CH]([13CH3])[13C@@H]([13C](=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][13C@H]([13C](=O)O)[13CH]([13CH3])[13CH3])OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4/c1-12(2)18(19(22)23)21-20(24)25-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17-18H,11H2,1-2H3,(H,21,24)(H,22,23)/t18-/m0/s1/i1+1,2+1,12+1,18+1,19+1,21+1
• InChIKey: UGNIYGNGCNXHTR-WXVVZUHKSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoic acid
• IUPAC传统名: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(^1^3C)methyl(1,2,3,4-^1^3C₄)butanoic acid
• 别名: N-(9-芴甲氧羰基)-L-缬氨酸-13C5,15N; L-缬氨酸-13C5,15N, N-Fmoc 衍生物; Fmoc-L-缬氨酸-13C5,15N; N-(9-Fluorenylmethoxycarbonyl)-L-valine-13C5,15N; L-Valine-13C5,15N, N-Fmoc derivative; Fmoc-Val-OH-13C5,15N

登记号

• MDL号: MFCD08702929
• PubChem SID: 162230363
• PubChem CID: 71309585

理论计算性质

• Acid pKa: 3.8553767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.28408
• LogD (pH = 7.4): 0.69673896
• Log P: 3.9328122
• 摩尔折射率: 93.5727 cm^3
• 极化性: 37.678387 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 143-145 °C(lit.)
• 比旋光度: [α]20/D -17°, c = 1 in DMF
• 质量偏移: M+6

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 99% (CP)
• 同位素纯度: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 345.24 by atom % calculation
• 线性分子式: (13CH3)213CH13CH(15NH-Fmoc)13CO2H

详细说明

Sigma Aldrich - 642886

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.