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

• ChemBase编号: 199971
• 分子式: C19H23N3O7
• 平均质量: 405.40182
• 单一同位素质量: 405.15360009
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)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(c2)O
• InChI: InChI=1S/C19H23N3O7/c1-10-12-5-4-11(23)9-15(12)29-18(27)13(10)6-7-16(24)22-14(17(25)26)3-2-8-21-19(20)28/h4-5,9,14,23H,2-3,6-8H2,1H3,(H,22,24)(H,25,26)(H3,20,21,28)/t14-/m0/s1
• InChIKey: JKCMWTVELNNQTF-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255881
• PubChem CID: 6851429

理论计算性质

• Acid pKa: 3.5308774
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -1.8483164
• LogD (pH = 7.4): -3.401357
• Log P: 0.11594767
• 摩尔折射率: 101.1651 cm^3
• 极化性: 38.94691 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