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

• ChemBase编号: 215721
• 分子式: C17H22N4O5
• 平均质量: 362.38038
• 单一同位素质量: 362.15901982
• SMILES: N1(C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)C(C)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)N[C@H](C(=O)N[C@@H](C(=O)O)C)C(C)C
• InChI: InChI=1S/C17H22N4O5/c1-9(2)14(15(23)18-10(3)16(24)25)20-17(26)21-8-13(22)19-11-6-4-5-7-12(11)21/h4-7,9-10,14H,8H2,1-3H3,(H,18,23)(H,19,22)(H,20,26)(H,24,25)/t10-,14+/m1/s1
• InChIKey: QEGKDAFWQOHJND-YGRLFVJLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271631
• PubChem CID: 7097346

理论计算性质

• Acid pKa: 3.629619
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.5648609
• LogD (pH = 7.4): -3.0305622
• Log P: 0.30191594
• 摩尔折射率: 92.7857 cm^3
• 极化性: 35.233784 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