(2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methyl(5,5,5-2H3)pentanoic acid hydrate

• ChemBase编号: 134929
• 分子式: C11H23NO5
• 平均质量: 249.30402
• 单一同位素质量: 249.15762284
• SMILES: CC(C)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C.O
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)C.O
• InChI: InChI=1S/C11H21NO4.H2O/c1-7(2)6-8(9(13)14)12-10(15)16-11(3,4)5;/h7-8H,6H2,1-5H3,(H,12,15)(H,13,14);1H2/t8-;/m0./s1
• InChIKey: URQQEIOTRWJXBA-QRPNPIFTSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{[(tert-butoxy)carbonyl]amino}-4-methyl(5,5,5-^2H₃)pentanoic acid hydrate
• IUPAC传统名: (2S)-2-[(tert-butoxycarbonyl)amino]-4-methyl(5,5,5-^2H₃)pentanoic acid hydrate
• 别名: N-(tert-Butoxycarbonyl)-L-leucine-5,5,5-d3 monohydrate; L-Leucine-5,5,5-d3, N-t-Boc derivative monohydrate; Boc-Leu-OH-5,5,5-d3 monohydrate

登记号

• MDL号: MFCD00209747
• PubChem SID: 162229204
• PubChem CID: 71308985

理论计算性质

• Acid pKa: 4.1984906
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8473822
• LogD (pH = 7.4): -0.86698675
• Log P: 2.1674962
• 摩尔折射率: 59.0439 cm^3
• 极化性: 23.466265 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: 85-87 °C(lit.)
• 比旋光度: [α]20/D -25°, c = 2 in acetic acid
• 质量偏移: M+3

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
• 保存温度: 2-8°C

产品相关信息

• 同位素纯度: 99 atom % D
• Mol. Weight: mol wt 252.29 by atom % calculation
• 线性分子式: CD3CH(CH3)CH2CH(NH-Boc)CO2H · H2O

详细说明

Sigma Aldrich - 615900

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.