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

• ChemBase编号: 203608
• 分子式: C19H22ClN3O7
• 平均质量: 439.84688
• 单一同位素质量: 439.11462774
• SMILES: c1(c(c2c(oc1=O)cc(c(c2)Cl)O)C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)CCc1c(=O)oc2c(c1C)cc(c(c2)O)Cl
• InChI: InChI=1S/C19H22ClN3O7/c1-9-10(18(28)30-15-8-14(24)12(20)7-11(9)15)4-5-16(25)23-13(17(26)27)3-2-6-22-19(21)29/h7-8,13,24H,2-6H2,1H3,(H,23,25)(H,26,27)(H3,21,22,29)/t13-/m0/s1
• InChIKey: XGXOZGUERVOFMS-ZDUSSCGKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164259518
• PubChem CID: 6851235

理论计算性质

• Acid pKa: 3.49065
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.3547337
• LogD (pH = 7.4): -3.817401
• Log P: 0.71999234
• 摩尔折射率: 105.9699 cm^3
• 极化性: 40.907852 Å^3
• 极化表面积: 168.05 Å^2
• 可自由旋转的化学键: 9
• 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