(2S)-2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide

• ChemBase编号: 446418
• 分子式: C16H18N4O5
• 平均质量: 346.33792
• 单一同位素质量: 346.1277197
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1)C[C@@H](C(=O)N)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C16H18N4O5/c1-19-12(8-13(22)20(2)16(19)25)15(24)18-11(14(17)23)7-9-3-5-10(21)6-4-9/h3-6,8,11,21H,7H2,1-2H3,(H2,17,23)(H,18,24)/t11-/m0/s1
• InChIKey: LGNUOHYDYAIVKK-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• IUPAC传统名: (2S)-2-[(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)formamido]-3-(4-hydroxyphenyl)propanamide
• 别名: N-[(1,3-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)carbonyl]-L-tyrosinamide

理论计算性质

JChem

• Acid pKa: 9.503271
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.7710559
• LogD (pH = 7.4): -0.7744029
• Log P: -0.77101296
• 摩尔折射率: 88.7875 cm^3
• 极化性: 33.338528 Å^3
• 极化表面积: 133.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.56
• LOG S: -1.98
• 极化表面积: 136.42 Å^2
• 可自由旋转的化学键: 5