2-[2-amino-3-(4-hydroxyphenyl)propanamido]-N-({[1-carbamoyl-2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-4-methanesulfinylbutanamide

• ChemBase编号: 182665
• 分子式: C25H32FN5O6S
• 平均质量: 549.6148832
• 单一同位素质量: 549.20573299
• SMILES: C(=O)(NC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccc(F)cc1)CCS(=O)C)C(Cc1ccc(cc1)O)N
• Canonical SMILES: CS(=O)CCC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccc(cc1)F)NC(=O)C(Cc1ccc(cc1)O)N
• InChI: InChI=1S/C25H32FN5O6S/c1-38(37)11-10-20(31-24(35)19(27)12-15-4-8-18(32)9-5-15)25(36)29-14-22(33)30-21(23(28)34)13-16-2-6-17(26)7-3-16/h2-9,19-21,32H,10-14,27H2,1H3,(H2,28,34)(H,29,36)(H,30,33)(H,31,35)
• InChIKey: PPPIQFCACVAEFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-N-({[1-carbamoyl-2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-4-methanesulfinylbutanamide
• IUPAC传统名: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-N-({[1-carbamoyl-2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-4-methanesulfinylbutanamide

登记号

• PubChem SID: 164238575
• PubChem CID: 3274409

理论计算性质

• Acid pKa: 9.503428
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -4.132751
• LogD (pH = 7.4): -2.51208
• Log P: -2.2694032
• 摩尔折射率: 139.9985 cm^3
• 极化性: 54.233257 Å^3
• 极化表面积: 193.71 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds