({4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid

• ChemBase编号: 5292
• 分子式: C21H24F2N3O6P
• 平均质量: 483.4023274
• 单一同位素质量: 483.13707857
• SMILES: C(c1ccc(cc1)C[C@@H](C(=O)N)NC(=O)[C@@H](NC(=O)C)Cc1ccccc1)(F)(F)P(=O)(O)O
• Canonical SMILES: CC(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)C(P(=O)(O)O)(F)F)Cc1ccccc1
• InChI: InChI=1S/C21H24F2N3O6P/c1-13(27)25-18(12-14-5-3-2-4-6-14)20(29)26-17(19(24)28)11-15-7-9-16(10-8-15)21(22,23)33(30,31)32/h2-10,17-18H,11-12H2,1H3,(H2,24,28)(H,25,27)(H,26,29)(H2,30,31,32)/t17-,18-/m0/s1
• InChIKey: KPMMESISHWWXNM-ROUUACIJSA-N

名称和登记号

名称

• IUPAC标准名: ({4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenylpropanamido]ethyl]phenyl}difluoromethyl)phosphonic acid
• IUPAC传统名: {4-[(2S)-2-carbamoyl-2-[(2S)-2-acetamido-3-phenylpropanamido]ethyl]phenyl}difluoromethylphosphonic acid
• 别名: N-ACETYL-L-PHENYLALANYL-4-[DIFLUORO(PHOSPHONO)METHYL]-L-PHENYLALANINAMIDE

登记号

• PubChem SID: 99444122; 160968721
• PubChem CID: 9547919

理论计算性质

JChem

• Acid pKa: 0.49625054
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.6812301
• LogD (pH = 7.4): -2.1233966
• Log P: 0.6336987
• 摩尔折射率: 115.0206 cm^3
• 极化性: 43.969418 Å^3
• 极化表面积: 158.82 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.92
• LOG S: -5.12
• 溶解度: 3.64e-03 g/l

详细说明

DrugBank - DB07651

Drug information: experimental