3-[(benzyloxy)amino]-2-{[(benzyloxy)carbonyl]amino}propanoic acid

• ChemBase编号: 161659
• 分子式: C18H20N2O5
• 平均质量: 344.3618
• 单一同位素质量: 344.13722175
• SMILES: C(ONCC(C(=O)O)NC(=O)OCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(NC(C(=O)O)CNOCc1ccccc1)OCc1ccccc1
• InChI: InChI=1S/C18H20N2O5/c21-17(22)16(11-19-25-13-15-9-5-2-6-10-15)20-18(23)24-12-14-7-3-1-4-8-14/h1-10,16,19H,11-13H2,(H,20,23)(H,21,22)
• InChIKey: YEJVEYKTTRBOEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(benzyloxy)amino]-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• IUPAC传统名: 3-[(benzyloxy)amino]-2-{[(benzyloxy)carbonyl]amino}propanoic acid
• 别名: 3-[(Phenylmethoxy)amino]-N-[(phenylmethoxy)carbonyl]alanine; 3-[(Benzyloxy)amino]-N-[(benzyloxy)carbonyl]-D,L-alanine

登记号

• CAS号: 96521-76-5
• PubChem SID: 162255794
• PubChem CID: 13369254

理论计算性质

• Acid pKa: 2.8398054
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.58352315
• LogD (pH = 7.4): -0.74405843
• Log P: 1.4895344
• 摩尔折射率: 100.7308 cm^3
• 极化性: 35.618904 Å^3
• 极化表面积: 96.89 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Ethyl Acetate; Methanol
• 外观: White Solid

详细说明

Toronto Research Chemicals - B285745

Intermediate for synthesis of D,L-Alanosine.