(2S)-5-(carbamoylamino)-2-(2-{2,3,5-trimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl}acetamido)pentanoic acid

• ChemBase编号: 199927
• 分子式: C22H25N3O7
• 平均质量: 443.4498
• 单一同位素质量: 443.16925016
• SMILES: c1(c(c2c(oc1=O)cc1c(c(c(o1)C)C)c2)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1cc1c(C)c(oc1c2)C
• InChI: InChI=1S/C22H25N3O7/c1-10-12(3)31-17-9-18-14(7-13(10)17)11(2)15(21(29)32-18)8-19(26)25-16(20(27)28)5-4-6-24-22(23)30/h7,9,16H,4-6,8H2,1-3H3,(H,25,26)(H,27,28)(H3,23,24,30)/t16-/m0/s1
• InChIKey: AGCPBUPLYQAYEZ-INIZCTEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255837
• PubChem CID: 1756676

理论计算性质

• Acid pKa: 3.4530063
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.1897593
• LogD (pH = 7.4): -2.5418458
• Log P: 0.8470504
• 摩尔折射率: 113.6152 cm^3
• 极化性: 44.32364 Å^3
• 极化表面积: 160.96 Å^2
• 可自由旋转的化学键: 8
• 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