methyl (2S)-3-[3-(acetyloxy)-4-(benzyloxy)phenyl]-2-{[(benzyloxy)carbonyl]amino}propanoate

• ChemBase编号: 172759
• 分子式: C27H27NO7
• 平均质量: 477.50578
• 单一同位素质量: 477.17875221
• SMILES: c1c(c(ccc1C[C@H](NC(=O)OCc1ccccc1)C(=O)OC)OCc1ccccc1)OC(=O)C
• Canonical SMILES: COC(=O)[C@H](Cc1ccc(c(c1)OC(=O)C)OCc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C27H27NO7/c1-19(29)35-25-16-22(13-14-24(25)33-17-20-9-5-3-6-10-20)15-23(26(30)32-2)28-27(31)34-18-21-11-7-4-8-12-21/h3-14,16,23H,15,17-18H2,1-2H3,(H,28,31)/t23-/m0/s1
• InChIKey: RLCZEHPOGOWNMU-QHCPKHFHSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-3-[3-(acetyloxy)-4-(benzyloxy)phenyl]-2-{[(benzyloxy)carbonyl]amino}propanoate
• IUPAC传统名: methyl (2S)-3-[3-(acetyloxy)-4-(benzyloxy)phenyl]-2-{[(benzyloxy)carbonyl]amino}propanoate
• 别名: 3-Acetyloxy-N-[(phenylmethoxy)carbonyl]-O-(phenylmethyl)-L-tyrosine Methyl Ester; 4-O-Benzyl-N-[(benzyloxy)carbonyl]-3-O-acetyl-L-DOPA Methyl Ester

登记号

• PubChem SID: 164228669
• PubChem CID: 71750012

理论计算性质

• Acid pKa: 12.885779
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.5601826
• LogD (pH = 7.4): 4.5601816
• Log P: 4.5601826
• 摩尔折射率: 127.7736 cm^3
• 极化性: 50.183456 Å^3
• 极化表面积: 100.16 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane
• 外观: Off-white Solid

详细说明

Toronto Research Chemicals - M232895

Intermediate in the preparation of a L-DOPA (D533751) metabolite.