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

• ChemBase编号: 195107
• 分子式: C20H25N3O7
• 平均质量: 419.4284
• 单一同位素质量: 419.16925016
• SMILES: c12c(c(cc(=O)o1)CC)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)cc2CC
• InChI: InChI=1S/C20H25N3O7/c1-3-12-9-17(25)30-18-11(2)15(7-6-13(12)18)29-10-16(24)23-14(19(26)27)5-4-8-22-20(21)28/h6-7,9,14H,3-5,8,10H2,1-2H3,(H,23,24)(H,26,27)(H3,21,22,28)/t14-/m0/s1
• InChIKey: YUEYFAPJQFYRLD-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164251017
• PubChem CID: 1798714

理论计算性质

• Acid pKa: 3.432924
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.3226916
• LogD (pH = 7.4): -2.6609879
• Log P: 0.73336905
• 摩尔折射率: 106.1497 cm^3
• 极化性: 40.768143 Å^3
• 极化表面积: 157.05 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