(2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-(4-fluorophenyl)propanamide

• ChemBase编号: 205734
• 分子式: C20H29FN4O3S
• 平均质量: 424.5326632
• 单一同位素质量: 424.19444003
• SMILES: N1(C(=O)[C@@H](N)CCSC)CCC(C(=O)N[C@@H](C(=O)Nc2ccc(F)cc2)C)CC1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)N[C@@H](C(=O)Nc1ccc(cc1)F)C)N
• InChI: InChI=1S/C20H29FN4O3S/c1-13(18(26)24-16-5-3-15(21)4-6-16)23-19(27)14-7-10-25(11-8-14)20(28)17(22)9-12-29-2/h3-6,13-14,17H,7-12,22H2,1-2H3,(H,23,27)(H,24,26)/t13-,17+/m1/s1
• InChIKey: RZLDOOBWGPLSOX-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-(4-fluorophenyl)propanamide
• IUPAC传统名: (2R)-2-({1-[(2S)-2-amino-4-(methylsulfanyl)butanoyl]piperidin-4-yl}formamido)-N-(4-fluorophenyl)propanamide

登记号

• PubChem SID: 164261644
• PubChem CID: 7092547

理论计算性质

• Acid pKa: 12.074503
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.8391476
• LogD (pH = 7.4): -0.21834604
• Log P: 0.8267221
• 摩尔折射率: 113.3746 cm^3
• 极化性: 43.295483 Å^3
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: H-Met-X-d-Ala-R
• 分类: Derivatives & analogs of Natural Compounds