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

• ChemBase编号: 215103
• 分子式: C16H20N4O5
• 平均质量: 348.3538
• 单一同位素质量: 348.14336976
• SMILES: N1(C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C
• InChI: InChI=1S/C16H20N4O5/c1-9(2)14(15(24)17-7-13(22)23)19-16(25)20-8-12(21)18-10-5-3-4-6-11(10)20/h3-6,9,14H,7-8H2,1-2H3,(H,17,24)(H,18,21)(H,19,25)(H,22,23)/t14-/m0/s1
• InChIKey: XVRLVLIKXGKCRC-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271013
• PubChem CID: 7097151

理论计算性质

• Acid pKa: 3.6015995
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -2.1606634
• LogD (pH = 7.4): -3.6093342
• Log P: -0.2668483
• 摩尔折射率: 88.2918 cm^3
• 极化性: 33.409416 Å^3
• 极化表面积: 127.84 Å^2
• 可自由旋转的化学键: 5
• 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