(3S)-3-hydroxy-3-{[(1S)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid

• ChemBase编号: 3345
• 分子式: C19H28N2O5
• 平均质量: 364.43602
• 单一同位素质量: 364.19982201
• SMILES: C(=O)(O)C[C@H](O)C(=O)N[C@@H](CCc1ccccc1)C(=O)NCCC(C)C
• Canonical SMILES: CC(CCNC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)O)CCc1ccccc1)C
• InChI: InChI=1S/C19H28N2O5/c1-13(2)10-11-20-18(25)15(9-8-14-6-4-3-5-7-14)21-19(26)16(22)12-17(23)24/h3-7,13,15-16,22H,8-12H2,1-2H3,(H,20,25)(H,21,26)(H,23,24)/t15-,16-/m0/s1
• InChIKey: KVZMXOVSHIMGNA-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-3-hydroxy-3-{[(1S)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid
• IUPAC传统名: (3S)-3-hydroxy-3-{[(1S)-1-[(3-methylbutyl)carbamoyl]-3-phenylpropyl]carbamoyl}propanoic acid
• 别名: WRR-112

登记号

• PubChem SID: 160966786; 46504442
• PubChem CID: 5289294

理论计算性质

JChem

• Acid pKa: 3.9988635
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.032186836
• LogD (pH = 7.4): -1.681339
• Log P: 1.4783862
• 摩尔折射率: 96.5337 cm^3
• 极化性: 37.858498 Å^3
• 极化表面积: 115.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 1.26
• LOG S: -3.39
• 溶解度: 1.49e-01 g/l

详细说明

DrugBank - DB03691

Drug information: experimental