benzyl (2R)-2-[(2R)-2-[(2R)-5-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanamido]propanamido]-3-methylpentanoate

• ChemBase编号: 191550
• 分子式: C33H45N3O8
• 平均质量: 611.7257
• 单一同位素质量: 611.32066542
• SMILES: N(C(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)CCC(=O)OCc1ccccc1)C)[C@@H](C(=O)OCc1ccccc1)C(CC)C
• Canonical SMILES: CCC([C@H](C(=O)OCc1ccccc1)NC(=O)[C@H](NC(=O)[C@H](NC(=O)OC(C)(C)C)CCC(=O)OCc1ccccc1)C)C
• InChI: InChI=1S/C33H45N3O8/c1-7-22(2)28(31(40)43-21-25-16-12-9-13-17-25)36-29(38)23(3)34-30(39)26(35-32(41)44-33(4,5)6)18-19-27(37)42-20-24-14-10-8-11-15-24/h8-17,22-23,26,28H,7,18-21H2,1-6H3,(H,34,39)(H,35,41)(H,36,38)/t22?,23-,26-,28-/m1/s1
• InChIKey: SWHKDAQINFAIDF-JMWFKSRESA-N

名称和登记号

名称

• IUPAC标准名: benzyl (2R)-2-[(2R)-2-[(2R)-5-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}-5-oxopentanamido]propanamido]-3-methylpentanoate
• IUPAC传统名: benzyl (2R)-2-[(2R)-2-[(2R)-5-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]-5-oxopentanamido]propanamido]-3-methylpentanoate

登记号

• PubChem SID: 164247460
• PubChem CID: 16397682

理论计算性质

• Acid pKa: 11.775959
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 4.559995
• LogD (pH = 7.4): 4.5599794
• Log P: 4.5599957
• 摩尔折射率: 163.1155 cm^3
• 极化性: 64.47698 Å^3
• 极化表面积: 149.13 Å^2
• 可自由旋转的化学键: 19
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds