(2S)-2-{[(tert-butoxy)carbonyl]amino}(1,2,3-13C3)propanoic acid

• ChemBase编号: 134701
• 分子式: C8H15NO4
• 平均质量: 192.18696451
• 单一同位素质量: 192.11017248
• SMILES: CC(C)(C)OC(=O)N[13C@@H]([13CH3])[13C](=O)O
• Canonical SMILES: [13CH3][13C@@H]([13C](=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H15NO4/c1-5(6(10)11)9-7(12)13-8(2,3)4/h5H,1-4H3,(H,9,12)(H,10,11)/t5-/m0/s1/i1+1,5+1,6+1
• InChIKey: QVHJQCGUWFKTSE-QSNIDFQTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}(1,2,3-^1^3C₃)propanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino](1,2,3-^1^3C₃)propanoic acid
• 别名: N-(-叔丁氧羰基)-L-丙氨酸-13C3,2,3,3,3-d4; L-丙氨酸-13C3, 2,3,3,3-d4, N-叔丁氧羰基衍生物; 叔丁氧羰基-L-丙氨酸-13C3, 2,3,3,3-d4; N-(-叔丁氧羰基)-L-丙氨酸-13C3,2,3,3,3-d4; N-(叔丁氧羰基)-L-丙氨酸-13C3; L-丙氨酸-13C3, N-叔丁氧羰基衍生物; 叔丁氧羰基-L-丙氨酸-13C3; N-(tert-Butoxycarbonyl)-L-alanine-13C3,2,3,3,3-d4; L-Alanine-13C3, 2,3,3,3-d4, N-t-Boc derivative; Boc-Ala-OH-13C3, 2,3,3,3-d4; N-(tert-Butoxycarbonyl)-L-alanine-13C3,2,3,3,3-d4; N-(tert-Butoxycarbonyl)-L-alanine-13C3; L-Alanine-13C3, N-t-Boc derivative; Boc-Ala-OH-13C3

登记号

• CAS号: 1217445-26-5; 335081-02-2
• MDL号: MFCD00190262; MFCD11656085
• PubChem SID: 24881133; 162228977
• PubChem CID: 16217363

理论计算性质

• Acid pKa: 3.9908156
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.6049154
• LogD (pH = 7.4): -2.2509282
• Log P: 0.91338605
• 摩尔折射率: 45.3703 cm^3
• 极化性: 17.99616 Å^3
• 极化表面积: 75.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 79-83 °C; 79-83 °C(lit.)
• 比旋光度: [α]20/D -23°, c = 2 in acetic acid
• 质量偏移: M+3; M+7

安全信息

• 德国WGK号: 3
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H319
• GHS警示性声明: P305 + P351 + P338
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 97 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 192.16 by atom % calculation; mol wt 196.061 (atom % calculation)
• 线性分子式: 13CD313CD(NH-Boc)13CO2H; 13CH313CH(NH-Boc)13CO2H

详细说明

Sigma Aldrich - 586749

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.

Sigma Aldrich - 702617

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.