(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(2H5)phenylpropanoic acid

• ChemBase编号: 139695
• 分子式: C14H19NO4
• 平均质量: 265.30496
• 单一同位素质量: 265.13140809
• SMILES: c1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H19NO4/c1-14(2,3)19-13(18)15-11(12(16)17)9-10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,15,18)(H,16,17)/t11-/m0/s1
• InChIKey: ZYJPUMXJBDHSIF-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(^2H₅)phenylpropanoic acid
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(^2H₅)phenylpropanoic acid
• 别名: N-(叔丁氧羰基)-L-苯基-d5-丙氨酸; L-苯基-d5-丙氨酸, N-t-Boc 衍生物; Boc-L-苯丙氨酸-苯基-d5; N-[(1,1-Dimethylethoxy)carbonyl]-L-phenyl-d5-alanine; tert-Butoxycarbonyl-L-phenyl-d5-alanine; (2S)-2-((tert-Butoxycarbonyl)amino)-3-phenyl-d5-propionic Acid; N-Boc-L-phenyl-d5-alanine; N-(tert-Butoxycarbonyl)-L-phenyl-d5-alanine; L-Phenyl-d5-alanine, N-t-Boc derivative; Boc-Phe-OH-(phenyl-d5)

登记号

• CAS号: 121695-40-7
• MDL号: MFCD01074193
• PubChem SID: 162233943; 24881245
• PubChem CID: 16217409

理论计算性质

• Acid pKa: 4.0592823
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1170568
• LogD (pH = 7.4): -0.5543741
• Log P: 2.5697124
• 摩尔折射率: 69.9893 cm^3
• 极化性: 27.520054 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

• 溶解度: Ethyl Acetate; Methanol
• 外观: Off-White Solid
• 熔点: 85-87 °C(lit.)
• 比旋光度: [α]20/D +25°, c = 1 in ethanol
• 质量偏移: M+5

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

• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 270.25 by atom % calculation
• 线性分子式: C6D5CH2CH(NH-Boc)CO2H

详细说明

Sigma Aldrich - 589551

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.