(2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid

• ChemBase编号: 201452
• 分子式: C20H25N3O7
• 平均质量: 419.4284
• 单一同位素质量: 419.16925016
• SMILES: c12oc(=O)c(c(c1ccc(c2C)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)ccc(c2C)O
• InChI: InChI=1S/C20H25N3O7/c1-10-12-5-7-15(24)11(2)17(12)30-19(28)13(10)6-8-16(25)23-14(18(26)27)4-3-9-22-20(21)29/h5,7,14,24H,3-4,6,8-9H2,1-2H3,(H,23,25)(H,26,27)(H3,21,22,29)/t14-/m0/s1
• InChIKey: NLAOMFVGKOTUSH-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]pentanoic acid

登记号

• PubChem SID: 164257362
• PubChem CID: 6851205

理论计算性质

• Acid pKa: 3.554474
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.3107228
• LogD (pH = 7.4): -2.789603
• Log P: 0.6293691
• 摩尔折射率: 106.2063 cm^3
• 极化性: 40.700756 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