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

• ChemBase编号: 216088
• 分子式: C23H26N4O5
• 平均质量: 438.47634
• 单一同位素质量: 438.19031995
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@H](C(=O)O)c2ccccc2)CC(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@@H](c1ccccc1)C(=O)O)NC(=O)N1CC(=O)Nc2c1cccc2)C
• InChI: InChI=1S/C23H26N4O5/c1-14(2)12-17(21(29)26-20(22(30)31)15-8-4-3-5-9-15)25-23(32)27-13-19(28)24-16-10-6-7-11-18(16)27/h3-11,14,17,20H,12-13H2,1-2H3,(H,24,28)(H,25,32)(H,26,29)(H,30,31)/t17-,20-/m0/s1
• InChIKey: SRTJRFVGRIMETK-PXNSSMCTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271998
• PubChem CID: 16406542

理论计算性质

• Acid pKa: 3.664235
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.20284206
• LogD (pH = 7.4): -1.2833414
• Log P: 2.036196
• 摩尔折射率: 117.3277 cm^3
• 极化性: 44.747597 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

• 分类: Derivatives & analogs of Natural Compounds