(2S,3R)-2-[3-(7-hydroxy-4-methyl-2-oxo-2H-chromen-3-yl)propanamido]-3-methylpentanoic acid

• ChemBase编号: 199384
• 分子式: C19H23NO6
• 平均质量: 361.38902
• 单一同位素质量: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)O)CCC(=O)N[C@H](C(=O)O)[C@@H](CC)C
• Canonical SMILES: CC[C@H]([C@@H](C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)O)C
• InChI: InChI=1S/C19H23NO6/c1-4-10(2)17(18(23)24)20-16(22)8-7-14-11(3)13-6-5-12(21)9-15(13)26-19(14)25/h5-6,9-10,17,21H,4,7-8H2,1-3H3,(H,20,22)(H,23,24)/t10-,17+/m1/s1
• InChIKey: STNXFILTVQCXMN-QGHHPUGFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164255294
• PubChem CID: 6351337

理论计算性质

• Acid pKa: 3.6475525
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.68741494
• LogD (pH = 7.4): -0.9380444
• Log P: 2.5391798
• 摩尔折射率: 93.93 cm^3
• 极化性: 36.50039 Å^3
• 极化表面积: 112.93 Å^2
• 可自由旋转的化学键: 7
• 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