(2R)-5-(carbamoylamino)-2-[(2-phenylquinolin-4-yl)formamido]pentanoic acid

• ChemBase编号: 223234
• 分子式: C22H22N4O4
• 平均质量: 406.43448
• 单一同位素质量: 406.1641052
• SMILES: C(=O)(c1cc(nc2c1cccc2)c1ccccc1)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: NC(=O)NCCC[C@H](C(=O)O)NC(=O)c1cc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C22H22N4O4/c23-22(30)24-12-6-11-18(21(28)29)26-20(27)16-13-19(14-7-2-1-3-8-14)25-17-10-5-4-9-15(16)17/h1-5,7-10,13,18H,6,11-12H2,(H,26,27)(H,28,29)(H3,23,24,30)/t18-/m1/s1
• InChIKey: PGWHNYBYPYMEQU-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-(carbamoylamino)-2-[(2-phenylquinolin-4-yl)formamido]pentanoic acid
• IUPAC传统名: (2R)-5-(carbamoylamino)-2-[(2-phenylquinolin-4-yl)formamido]pentanoic acid

登记号

• PubChem SID: 164279144
• PubChem CID: 49652077

理论计算性质

• Acid pKa: 3.8797054
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.55494076
• LogD (pH = 7.4): -1.0370233
• Log P: 2.0755615
• 摩尔折射率: 110.1288 cm^3
• 极化性: 44.62877 Å^3
• 极化表面积: 134.41 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds