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

• ChemBase编号: 215829
• 分子式: C20H28N4O5S
• 平均质量: 436.52512
• 单一同位素质量: 436.17804102
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)C(CC)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@H](C(CC)C)NC(=O)N1CC(=O)Nc2c1cccc2
• InChI: InChI=1S/C20H28N4O5S/c1-4-12(2)17(18(26)22-14(19(27)28)9-10-30-3)23-20(29)24-11-16(25)21-13-7-5-6-8-15(13)24/h5-8,12,14,17H,4,9-11H2,1-3H3,(H,21,25)(H,22,26)(H,23,29)(H,27,28)/t12?,14-,17-/m0/s1
• InChIKey: PZDCDLRIQOKDII-HJOYEKEDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271739
• PubChem CID: 16406370

理论计算性质

• Acid pKa: 3.7780664
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.32546958
• LogD (pH = 7.4): -1.8744104
• Log P: 1.397913
• 摩尔折射率: 114.4754 cm^3
• 极化性: 43.781933 Å^3
• 极化表面积: 127.84 Å^2
• 可自由旋转的化学键: 9
• 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