1,5-dimethyl (2S)-2-{[4-(trifluoroacetamido)(2H4)phenyl]formamido}pentanedioate

• ChemBase编号: 179040
• 分子式: C16H17F3N2O6
• 平均质量: 390.3111896
• 单一同位素质量: 390.10387093
• SMILES: c1c(ccc(c1)C(=O)N[C@@H](CCC(=O)OC)C(=O)OC)NC(=O)C(F)(F)F
• Canonical SMILES: COC(=O)CC[C@@H](C(=O)OC)NC(=O)c1ccc(cc1)NC(=O)C(F)(F)F
• InChI: InChI=1S/C16H17F3N2O6/c1-26-12(22)8-7-11(14(24)27-2)21-13(23)9-3-5-10(6-4-9)20-15(25)16(17,18)19/h3-6,11H,7-8H2,1-2H3,(H,20,25)(H,21,23)/t11-/m0/s1
• InChIKey: RXRWKOBMLFNNBA-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl (2S)-2-{[4-(trifluoroacetamido)(^2H₄)phenyl]formamido}pentanedioate
• IUPAC传统名: 1,5-dimethyl (2S)-2-{[4-(trifluoroacetamido)(^2H₄)phenyl]formamido}pentanedioate
• 别名: N-[4-[(Trifluoroacetyl)amino]benzoyl-d4]-L-glutamic Acid Dimethyl Ester

登记号

• CAS号: 461426-33-5
• PubChem SID: 164234950
• PubChem CID: 71752748

理论计算性质

• Acid pKa: 10.499279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4029819
• LogD (pH = 7.4): 1.402658
• Log P: 1.4029862
• 摩尔折射率: 86.8134 cm^3
• 极化性: 32.163773 Å^3
• 极化表面积: 110.8 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: Methanol
• 外观: Yellow Semi-Solid

详细说明

Toronto Research Chemicals - T786732

Intermediate in the production of labelled 5-Methyltetrahydrofolic Acid metabolites