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

• ChemBase编号: 195087
• 分子式: C19H23N3O7
• 平均质量: 405.40182
• 单一同位素质量: 405.15360009
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C19H23N3O7/c1-2-11-8-17(24)29-15-9-12(5-6-13(11)15)28-10-16(23)22-14(18(25)26)4-3-7-21-19(20)27/h5-6,8-9,14H,2-4,7,10H2,1H3,(H,22,23)(H,25,26)(H3,20,21,27)/t14-/m0/s1
• InChIKey: WSYSZWBFKXPURF-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250997
• PubChem CID: 1798683

理论计算性质

• 极化性: 39.013992 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
• Acid pKa: 3.3242714
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.939853
• LogD (pH = 7.4): -3.2009003
• Log P: 0.21994765
• 摩尔折射率: 101.1085 cm^3

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds