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

• ChemBase编号: 215821
• 分子式: C20H28N4O5
• 平均质量: 404.46012
• 单一同位素质量: 404.20597002
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C20H28N4O5/c1-5-12(4)17(18(26)22-16(11(2)3)19(27)28)23-20(29)24-10-15(25)21-13-8-6-7-9-14(13)24/h6-9,11-12,16-17H,5,10H2,1-4H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)/t12?,16-,17-/m0/s1
• InChIKey: PPCXCRNXNWQRBJ-XZNKJRRYSA-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]butanoic acid
• IUPAC传统名: (2S)-3-methyl-2-[(2S)-3-methyl-2-(3-oxo-2,4-dihydroquinoxaline-1-carbonylamino)pentanamido]butanoic acid

登记号

• PubChem SID: 164271731
• PubChem CID: 16406364

理论计算性质

• Acid pKa: 3.8062608
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.06216917
• LogD (pH = 7.4): -1.6255218
• Log P: 1.6339798
• 摩尔折射率: 106.3823 cm^3
• 极化性: 40.716957 Å^3
• 极化表面积: 127.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

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