(2S)-5-(carbamoylamino)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

• ChemBase编号: 206694
• 分子式: C22H23N3O7
• 平均质量: 441.43392
• 单一同位素质量: 441.15360009
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)cccc3
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)COc1ccc2c(c1C)oc(=O)c1c2cccc1
• InChI: InChI=1S/C22H23N3O7/c1-12-17(9-8-14-13-5-2-3-6-15(13)21(29)32-19(12)14)31-11-18(26)25-16(20(27)28)7-4-10-24-22(23)30/h2-3,5-6,8-9,16H,4,7,10-11H2,1H3,(H,25,26)(H,27,28)(H3,23,24,30)/t16-/m0/s1
• InChIKey: PQFYKVVBDPNVMA-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[2-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[2-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)acetamido]pentanoic acid

登记号

• PubChem SID: 164262604
• PubChem CID: 1776905

理论计算性质

• Acid pKa: 3.5491765
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.81297815
• LogD (pH = 7.4): -2.2287354
• Log P: 1.1313736
• 摩尔折射率: 112.6572 cm^3
• 极化性: 44.40949 Å^3
• 极化表面积: 157.05 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