(2R)-5-(carbamoylamino)-2-[2-(4-methyl-1H-indol-1-yl)acetamido]pentanoic acid

• ChemBase编号: 223634
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1(c2c(cc1)c(ccc2)C)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cn1ccc2c1cccc2C)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C17H22N4O4/c1-11-4-2-6-14-12(11)7-9-21(14)10-15(22)20-13(16(23)24)5-3-8-19-17(18)25/h2,4,6-7,9,13H,3,5,8,10H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13-/m1/s1
• InChIKey: GLQWOMRSYSSFQS-CYBMUJFWSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-(carbamoylamino)-2-[2-(4-methyl-1H-indol-1-yl)acetamido]pentanoic acid
• IUPAC传统名: (2R)-5-(carbamoylamino)-2-[2-(4-methylindol-1-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164279544
• PubChem CID: 49652376

理论计算性质

• Acid pKa: 3.926886
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -0.920391
• LogD (pH = 7.4): -2.5400925
• Log P: 0.6594013
• 摩尔折射率: 91.2961 cm^3
• 极化性: 36.110016 Å^3
• 极化表面积: 126.45 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