(3S)-3-{[(benzyloxy)carbonyl]amino}-4-{[(tert-butoxy)carbonyl]amino}butanoic acid

• ChemBase编号: 139225
• 分子式: C17H24N2O6
• 平均质量: 352.38226
• 单一同位素质量: 352.1634365
• SMILES: CC(C)(C)OC(=O)NC[C@H](CC(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: OC(=O)C[C@H](NC(=O)OCc1ccccc1)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O6/c1-17(2,3)25-15(22)18-10-13(9-14(20)21)19-16(23)24-11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,18,22)(H,19,23)(H,20,21)/t13-/m0/s1
• InChIKey: KUMMZCONPFBQTC-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC传统名: (3S)-3-{[(benzyloxy)carbonyl]amino}-4-[(tert-butoxycarbonyl)amino]butanoic acid
• 别名: (S)-4-(Boc-氨基)-3-(Z-氨基)丁酸; Nβ-Z-Nγ-Boc-D-3,4-二氨基丁酸; Nγ-Boc-Nβ-Z-D-3,4-二氨基丁酸; Z-D-β-Dbu(Boc)-OH; (S)-4-(Boc-amino)-3-(Z-amino)butyric acid; Nβ-Z-Nγ-Boc-D-3,4-diamino-buttersäure; Nγ-Boc-Nβ-Z-D-3,4-diaminobutyric acid; Z-D-β-Dab(Boc)-OH

登记号

• CAS号: 96186-30-0
• MDL号: MFCD03788644
• PubChem SID: 24857015; 162233473
• PubChem CID: 13458536

理论计算性质

• Acid pKa: 4.2040524
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.6921777
• LogD (pH = 7.4): -1.0236664
• Log P: 2.0070286
• 摩尔折射率: 88.8758 cm^3
• 极化性: 34.992516 Å^3
• 极化表面积: 113.96 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

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

• 纯度: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C17H24N2O6

详细说明

Sigma Aldrich - 28206

Other Notes
用于 (R)-氨基肉碱的结构单元1