(2S,3S)-3-amino-5-(ethylsulfanyl)-2-hydroxy-N-[(1S)-1-(naphthalen-1-yl)ethyl]pentanamide

• ChemBase编号: 3730
• 分子式: C19H26N2O2S
• 平均质量: 346.48694
• 单一同位素质量: 346.17149908
• SMILES: CCSCC[C@@H]([C@@H](C(=O)N[C@H](c1cccc2c1cccc2)C)O)N
• Canonical SMILES: CCSCC[C@@H]([C@@H](C(=O)N[C@H](c1cccc2c1cccc2)C)O)N
• InChI: InChI=1S/C19H26N2O2S/c1-3-24-12-11-17(20)18(22)19(23)21-13(2)15-10-6-8-14-7-4-5-9-16(14)15/h4-10,13,17-18,22H,3,11-12,20H2,1-2H3,(H,21,23)/t13-,17-,18-/m0/s1
• InChIKey: AIIOXZPEXXZCML-KKXDTOCCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3S)-3-amino-5-(ethylsulfanyl)-2-hydroxy-N-[(1S)-1-(naphthalen-1-yl)ethyl]pentanamide
• IUPAC传统名: (2S,3S)-3-amino-5-(ethylsulfanyl)-2-hydroxy-N-[(1S)-1-(naphthalen-1-yl)ethyl]pentanamide
• 别名: (2s,3r)-3-Amino-2-Hydroxy-5-(Ethylsulfanyl)Pentanoyl-((S)-(-)-(1-Naphthyl)Ethyl)Amide

登记号

• PubChem SID: 160967168; 46508224
• PubChem CID: 5287684

理论计算性质

JChem

• Acid pKa: 12.5862
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.5863116
• LogD (pH = 7.4): 0.8785507
• Log P: 2.2426705
• 摩尔折射率: 100.5468 cm^3
• 极化性: 40.849255 Å^3
• 极化表面积: 75.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.55
• LOG S: -4.58
• 溶解度: 9.18e-03 g/l

详细说明

DrugBank - DB04108

Drug information: experimental