4-{2-amino-2-[(3-carboxypropyl)carbamoyl]acetamido}butanoic acid; trifluoroacetic acid

• ChemBase编号: 160219
• 分子式: C13H20F3N3O8
• 平均质量: 403.3084096
• 单一同位素质量: 403.12024928
• SMILES: C(CCNC(=O)C(C(=O)NCCCC(=O)O)N)C(=O)O.C(=O)(O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.NC(C(=O)NCCCC(=O)O)C(=O)NCCCC(=O)O
• InChI: InChI=1S/C11H19N3O6.C2HF3O2/c12-9(10(19)13-5-1-3-7(15)16)11(20)14-6-2-4-8(17)18;3-2(4,5)1(6)7/h9H,1-6,12H2,(H,13,19)(H,14,20)(H,15,16)(H,17,18);(H,6,7)
• InChIKey: QDXCDVGAPVHFCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-amino-2-[(3-carboxypropyl)carbamoyl]acetamido}butanoic acid; trifluoroacetic acid
• IUPAC传统名: 4-{2-amino-2-[(3-carboxypropyl)carbamoyl]acetamido}butanoic acid; trifluoroacetic acid
• 别名: Aminomalonic Acid Bis(4-aminobutyric Acid)amide Trifluoroacetic Acid Salt

登记号

• CAS号: 1216563-33-5
• PubChem SID: 162254354
• PubChem CID: 46780291

理论计算性质

• Acid pKa: 3.5124452
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -5.9375277
• LogD (pH = 7.4): -8.435455
• Log P: -4.7994413
• 摩尔折射率: 66.4993 cm^3
• 极化性: 26.224691 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol; Water
• 外观: White Solid