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

• ChemBase编号: 215048
• 分子式: C23H27N3O7
• 平均质量: 457.47638
• 单一同位素质量: 457.18490022
• SMILES: c12c(c(c(c(=O)o1)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C)cc1c(c2C)occ1C
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1C
• InChI: InChI=1S/C23H27N3O7/c1-11-10-32-19-13(3)20-16(9-15(11)19)12(2)14(22(30)33-20)6-7-18(27)26-17(21(28)29)5-4-8-25-23(24)31/h9-10,17H,4-8H2,1-3H3,(H,26,27)(H,28,29)(H3,24,25,31)/t17-/m0/s1
• InChIKey: BFFIPTIWWCNIIO-KRWDZBQOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270958
• PubChem CID: 16405695

理论计算性质

• Acid pKa: 3.4925244
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.3934231
• LogD (pH = 7.4): -1.7721378
• Log P: 1.6054791
• 摩尔折射率: 118.1077 cm^3
• 极化性: 46.157444 Å^3
• 极化表面积: 160.96 Å^2
• 可自由旋转的化学键: 9
• 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