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

• ChemBase编号: 223722
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: n1(c(cc2c1cccc2)C)CC(=O)N[C@@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cn1c(C)cc2c1cccc2)N[C@@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C17H22N4O4/c1-11-9-12-5-2-3-7-14(12)21(11)10-15(22)20-13(16(23)24)6-4-8-19-17(18)25/h2-3,5,7,9,13H,4,6,8,10H2,1H3,(H,20,22)(H,23,24)(H3,18,19,25)/t13-/m1/s1
• InChIKey: DTBDKLQFCOJEQL-CYBMUJFWSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164279632
• PubChem CID: 49652442

理论计算性质

• Acid pKa: 4.055599
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -1.1106398
• LogD (pH = 7.4): -2.7807755
• Log P: 0.34554124
• 摩尔折射率: 91.4046 cm^3
• 极化性: 36.10867 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