(2S)-3-methyl-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]pentanoic acid

• ChemBase编号: 215939
• 分子式: C21H30N4O5
• 平均质量: 418.4867
• 单一同位素质量: 418.22162008
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C21H30N4O5/c1-5-12(3)17(19(27)23-18(20(28)29)13(4)6-2)24-21(30)25-11-16(26)22-14-9-7-8-10-15(14)25/h7-10,12-13,17-18H,5-6,11H2,1-4H3,(H,22,26)(H,23,27)(H,24,30)(H,28,29)/t12?,13?,17-,18-/m0/s1
• InChIKey: YIUVWIYYICLYRK-YCWMGOOZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-3-methyl-2-[(2S)-3-methyl-2-[(3-oxo-1,2,3,4-tetrahydroquinoxaline-1-carbonyl)amino]pentanamido]pentanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)pentanamido]pentanoic acid

登记号

• PubChem SID: 164271849
• PubChem CID: 16406444

理论计算性质

• 摩尔折射率: 110.9833 cm^3
• 极化性: 42.54744 Å^3
• 极化表面积: 127.84 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.857666
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.43202534
• LogD (pH = 7.4): -1.1564045
• Log P: 2.0785484

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds