(2S)-5-(carbamoylamino)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanoic acid

• ChemBase编号: 197404
• 分子式: C21H27N3O7
• 平均质量: 433.45498
• 单一同位素质量: 433.18490022
• SMILES: c12c(c(cc(=O)o1)CCC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)ccc2c1oc(=O)cc2CCC
• InChI: InChI=1S/C21H27N3O7/c1-3-5-13-10-18(26)31-19-12(2)16(8-7-14(13)19)30-11-17(25)24-15(20(27)28)6-4-9-23-21(22)29/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,24,25)(H,27,28)(H3,22,23,29)/t15-/m0/s1
• InChIKey: PBAIRUYFAXCEPT-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-{2-[(8-methyl-2-oxo-4-propyl-2H-chromen-7-yl)oxy]acetamido}pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-{2-[(8-methyl-2-oxo-4-propylchromen-7-yl)oxy]acetamido}pentanoic acid

登记号

• PubChem SID: 164253314
• PubChem CID: 16398958

理论计算性质

• Acid pKa: 3.4328332
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.8782099
• LogD (pH = 7.4): -2.2164435
• Log P: 1.1779377
• 摩尔折射率: 110.7507 cm^3
• 极化性: 42.59432 Å^3
• 极化表面积: 157.05 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