(2R)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid

• ChemBase编号: 182936
• 分子式: C22H30N2O7
• 平均质量: 434.4828
• 单一同位素质量: 434.20530131
• SMILES: c12c(CN[C@@H](C(=O)O)CCCCNC(=O)OC(C)(C)C)c(ccc1c(cc(=O)o2)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC[C@H](C(=O)O)NCc1c(O)ccc2c1oc(=O)cc2C
• InChI: InChI=1S/C22H30N2O7/c1-13-11-18(26)30-19-14(13)8-9-17(25)15(19)12-24-16(20(27)28)7-5-6-10-23-21(29)31-22(2,3)4/h8-9,11,16,24-25H,5-7,10,12H2,1-4H3,(H,23,29)(H,27,28)/t16-/m1/s1
• InChIKey: GQCXRYVIADMJCP-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-6-{[(tert-butoxy)carbonyl]amino}-2-{[(7-hydroxy-4-methyl-2-oxo-2H-chromen-8-yl)methyl]amino}hexanoic acid
• IUPAC传统名: (2R)-6-[(tert-butoxycarbonyl)amino]-2-{[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]amino}hexanoic acid

登记号

• PubChem SID: 164238846
• PubChem CID: 16395567

理论计算性质

• Acid pKa: 1.2238445
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.24180636
• LogD (pH = 7.4): -0.5537071
• Log P: 0.27145478
• 摩尔折射率: 113.8232 cm^3
• 极化性: 44.24873 Å^3
• 极化表面积: 134.19 Å^2
• 可自由旋转的化学键: 11
• 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