(4S)-4-{[(benzyloxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid

• ChemBase编号: 134193
• 分子式: C14H17NO6
• 平均质量: 295.28788
• 单一同位素质量: 295.10558727
• SMILES: COC(=O)[C@H](CCC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OCc1ccccc1)CCC(=O)O
• InChI: InChI=1S/C14H17NO6/c1-20-13(18)11(7-8-12(16)17)15-14(19)21-9-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,15,19)(H,16,17)/t11-/m0/s1
• InChIKey: BGMCTGARFXPQML-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (4S)-4-{[(benzyloxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid
• IUPAC传统名: (4S)-4-{[(benzyloxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid
• 别名: N-苄氧羰基-L-谷氨酸-1-甲酯; N-羧氧苄基-L-谷氨酸甲酯; N-苄氧羰基-L-谷氨酸 1-甲酯; Z-Glu-OMe; (4S)-4-{[(benzyloxy)carbonyl]amino}-5-methoxy-5-oxopentanoic acid; N-Carbobenzyloxy-L-glutamic acid 1-methyl ester; Z-L-Glutamic acid 1-methyl ester; N-Cbz-L-glutamic acid 1-methyl ester; Z-Glu-Ome; N-Benzyloxycarbonyl-L-glutamic acid 1-methyl ester

登记号

• CAS号: 5672-83-3
• MDL号: MFCD00083278
• Beilstein号: 2567599
• PubChem SID: 24890268; 162228470; 24865581
• PubChem CID: 2733408

理论计算性质

• Acid pKa: 3.8859947
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.2425544
• LogD (pH = 7.4): -1.8441284
• Log P: 1.376643
• 摩尔折射率: 71.7368 cm^3
• 极化性: 28.355026 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 64 - 69°C; 64-69 °C; 64-70°C; 68-70 °C(lit.)
• 折射率: 1.4365
• 比旋光度: [α]20/D -24.0±1°, c = 1% in ethanol; [α]20/D -24°, c = 2 in ethanol; -24 (c=1 in ethanol)
• 疏水性(logP): 0.963

安全信息

• 德国WGK号: 3
• 安全公开号: 22-24/25
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99.0% (sum of enantiomers, TLC); 95%; 98%
• 线性分子式: HOOCCH2CH2CH(NHCOOCH2C6H5)COOCH3

详细说明

Sigma Aldrich - 96140

包装
1 g in glass bottle