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

• ChemBase编号: 131860
• 分子式: C20H21NO6
• 平均质量: 371.38384
• 单一同位素质量: 371.1368874
• SMILES: c1ccc(cc1)COC(=O)[C@@H](CCC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)CC[C@H](C(=O)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C20H21NO6/c22-18(23)12-11-17(19(24)26-13-15-7-3-1-4-8-15)21-20(25)27-14-16-9-5-2-6-10-16/h1-10,17H,11-14H2,(H,21,25)(H,22,23)/t17-/m1/s1
• InChIKey: VWHKODOUMSMUAF-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (4R)-5-(benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid
• IUPAC传统名: (4R)-5-(benzyloxy)-4-{[(benzyloxy)carbonyl]amino}-5-oxopentanoic acid
• 别名: N-Cbz-D-谷氨酸 α-苄酯; Z-D-谷氨酸 1-苄酯; N-Cbz-D-glutamic acid α-benzyl ester; Z-D-glutamic acid 1-benzyl ester; N-Cbz-D-glutamic acid alpha-benzyl ester; Z-D-Glu-OBzl; N-Benzyloxycarbonyl-D-glutamic acid alpha-benzyl ester; Z-D-Glu-OBzl

登记号

• CAS号: 65706-99-2
• MDL号: MFCD00069647
• Beilstein号: 5305848
• PubChem SID: 24890265; 162226137
• PubChem CID: 7018162

理论计算性质

• Acid pKa: 3.9137948
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5087143
• LogD (pH = 7.4): -0.105294175
• Log P: 3.101116
• 摩尔折射率: 96.3494 cm^3
• 极化性: 37.865612 Å^3
• 极化表面积: 101.93 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

安全信息

• 德国WGK号: 3
• TSCA收录: 否
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥98.0% (TLC); 97%
• Empirical Formula (Hill Notation): C20H21NO6

详细说明

Sigma Aldrich - 96125

包装
5 g in poly bottle