[(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphonic acid

• ChemBase编号: 6193
• 分子式: C17H33N2O8PS
• 平均质量: 456.491281
• 单一同位素质量: 456.16952366
• SMILES: OP(=O)(O)OCC(C)(C)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)SCCNC(=O)CCNC(=O)[C@H](C(COP(=O)(O)O)(C)C)O
• InChI: InChI=1S/C17H33N2O8PS/c1-4-5-6-7-14(21)29-11-10-18-13(20)8-9-19-16(23)15(22)17(2,3)12-27-28(24,25)26/h15,22H,4-12H2,1-3H3,(H,18,20)(H,19,23)(H2,24,25,26)/t15-/m1/s1
• InChIKey: KGMBPSVUBJAAEN-OAHLLOKOSA-N

名称和登记号

名称

• IUPAC标准名: [(3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxy]phosphonic acid
• IUPAC传统名: (3S)-3-[(2-{[2-(hexanoylsulfanyl)ethyl]carbamoyl}ethyl)carbamoyl]-3-hydroxy-2,2-dimethylpropoxyphosphonic acid
• 别名: S-[2-({N-[(2S)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl] hexanethioate

登记号

• PubChem SID: 160969618; 99445056
• PubChem CID: 25220903

理论计算性质

JChem

• Acid pKa: 1.7938627
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -2.158969
• LogD (pH = 7.4): -2.8347628
• Log P: 0.21800163
• 摩尔折射率: 109.4755 cm^3
• 极化性: 43.363216 Å^3
• 极化表面积: 162.26 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.52
• LOG S: -3.32
• 溶解度: 2.20e-01 g/l

详细说明

DrugBank - DB08585

Drug information: experimental