(2S)-5-(carbamoylamino)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase编号: 204549
• 分子式: C18H20ClN3O7
• 平均质量: 425.8203
• 单一同位素质量: 425.09897768
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc(c(c2)O)Cl)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C18H20ClN3O7/c1-8-9-5-11(19)13(23)7-14(9)29-17(27)10(8)6-15(24)22-12(16(25)26)3-2-4-21-18(20)28/h5,7,12,23H,2-4,6H2,1H3,(H,22,24)(H,25,26)(H3,20,21,28)/t12-/m0/s1
• InChIKey: UQZGQPSBIROLEM-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164260459
• PubChem CID: 6851247

理论计算性质

• Acid pKa: 3.336991
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.947953
• LogD (pH = 7.4): -4.309353
• Log P: 0.27542368
• 摩尔折射率: 101.3689 cm^3
• 极化性: 39.089348 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