(2S)-5-(carbamoylamino)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase编号: 207250
• 分子式: C19H23N3O7
• 平均质量: 405.40182
• 单一同位素质量: 405.15360009
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)O)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c(O)cc(c2)C)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C19H23N3O7/c1-9-6-13(23)16-10(2)11(18(27)29-14(16)7-9)8-15(24)22-12(17(25)26)4-3-5-21-19(20)28/h6-7,12,23H,3-5,8H2,1-2H3,(H,22,24)(H,25,26)(H3,20,21,28)/t12-/m0/s1
• InChIKey: IGODCUREOYTJPM-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164263160
• PubChem CID: 6851301

理论计算性质

• Acid pKa: 3.3053334
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.9959434
• LogD (pH = 7.4): -3.4283745
• Log P: 0.1848004
• 摩尔折射率: 101.6053 cm^3
• 极化性: 38.87641 Å^3
• 极化表面积: 168.05 Å^2
• 可自由旋转的化学键: 8
• 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