methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(1H-indol-3-yl)propanoate

• ChemBase编号: 194037
• 分子式: C25H29N3O5S
• 平均质量: 483.57986
• 单一同位素质量: 483.18279204
• SMILES: c1(c[nH]c2c1cccc2)CC(NC(=O)C(NC(=O)OCc1ccccc1)CCSC)C(=O)OC
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)OC)Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C25H29N3O5S/c1-32-24(30)22(14-18-15-26-20-11-7-6-10-19(18)20)27-23(29)21(12-13-34-2)28-25(31)33-16-17-8-4-3-5-9-17/h3-11,15,21-22,26H,12-14,16H2,1-2H3,(H,27,29)(H,28,31)
• InChIKey: QBLHXQIJTHHTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(1H-indol-3-yl)propanoate
• IUPAC传统名: methyl 2-(2-{[(benzyloxy)carbonyl]amino}-4-(methylsulfanyl)butanamido)-3-(1H-indol-3-yl)propanoate

登记号

• PubChem SID: 164249947
• PubChem CID: 3739244

理论计算性质

• Acid pKa: 12.243294
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 3.5997913
• LogD (pH = 7.4): 3.5997858
• Log P: 3.5997913
• 摩尔折射率: 131.038 cm^3
• 极化性: 52.30986 Å^3
• 极化表面积: 109.52 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds