methyl (2R)-3-(4-{bis[2-hydroxy(2H4)ethyl]amino}phenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase编号: 162551
• 分子式: C19H30N2O6
• 平均质量: 382.4513
• 单一同位素质量: 382.21038669
• SMILES: c1cc(ccc1C[C@H](C(=O)OC)NC(=O)OC(C)(C)C)N(CCO)CCO
• Canonical SMILES: OCCN(c1ccc(cc1)C[C@H](C(=O)OC)NC(=O)OC(C)(C)C)CCO
• InChI: InChI=1S/C19H30N2O6/c1-19(2,3)27-18(25)20-16(17(24)26-4)13-14-5-7-15(8-6-14)21(9-11-22)10-12-23/h5-8,16,22-23H,9-13H2,1-4H3,(H,20,25)/t16-/m1/s1
• InChIKey: JBFUXXJVFIHVIF-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-3-(4-{bis[2-hydroxy(^2H₄)ethyl]amino}phenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC传统名: methyl (2R)-3-(4-{bis[2-hydroxy(^2H₄)ethyl]amino}phenyl)-2-[(tert-butoxycarbonyl)amino]propanoate
• 别名: N-(tert-Butoxycarbonyl)-4-[bis(2-hydroxyethyl-d4)amino]-L-phenylalanine Methyl Ester; N-Boc-4-[bis(2-hydroxyethyl-d4)amino]-L-phenylalanine Methyl Ester

登记号

• CAS号: 1217602-23-7
• PubChem SID: 162256686
• PubChem CID: 71314155

理论计算性质

• Acid pKa: 13.39376
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4433919
• LogD (pH = 7.4): 1.4434452
• Log P: 1.4434463
• 摩尔折射率: 101.7716 cm^3
• 极化性: 39.373516 Å^3
• 极化表面积: 108.33 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Gel