(2S)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-5-(carbamoylamino)pentanoic acid

• ChemBase编号: 204182
• 分子式: C26H33N3O7
• 平均质量: 499.55612
• 单一同位素质量: 499.23185041
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(c2C)occ1C(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C(C)(C)C
• InChI: InChI=1S/C26H33N3O7/c1-13-15(8-9-20(30)29-19(23(31)32)7-6-10-28-25(27)34)24(33)36-22-14(2)21-17(11-16(13)22)18(12-35-21)26(3,4)5/h11-12,19H,6-10H2,1-5H3,(H,29,30)(H,31,32)(H3,27,28,34)/t19-/m0/s1
• InChIKey: JXHDLHVFDBZEDL-IBGZPJMESA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}propanamido)-5-(carbamoylamino)pentanoic acid
• IUPAC传统名: (2S)-2-(3-{3-tert-butyl-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl}propanamido)-5-(carbamoylamino)pentanoic acid

登记号

• PubChem SID: 164260092
• PubChem CID: 1768047

理论计算性质

• Acid pKa: 3.491795
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 0.63751096
• LogD (pH = 7.4): -0.74071795
• Log P: 2.637114
• 摩尔折射率: 131.7324 cm^3
• 极化性: 51.65531 Å^3
• 极化表面积: 160.96 Å^2
• 可自由旋转的化学键: 10
• 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