(2S)-2-[(2R)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetamido]-3-methylbutanoic acid

• ChemBase编号: 211492
• 分子式: C28H32N2O7
• 平均质量: 508.56288
• 单一同位素质量: 508.22095137
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)c1ccccc1
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](c1ccccc1)C(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C28H32N2O7/c1-15(2)23(27(33)34)30-26(32)24(18-9-7-6-8-10-18)29-22(31)14-12-20-16(3)19-11-13-21(36-5)17(4)25(19)37-28(20)35/h6-11,13,15,23-24H,12,14H2,1-5H3,(H,29,31)(H,30,32)(H,33,34)/t23-,24+/m0/s1
• InChIKey: FVMFAHOQBBJOKK-BJKOFHAPSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2R)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]-2-phenylacetamido]-3-methylbutanoic acid
• IUPAC传统名: (2S)-2-[(2R)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]-2-phenylacetamido]-3-methylbutanoic acid

登记号

• PubChem SID: 164267402
• PubChem CID: 16403898

理论计算性质

• Acid pKa: 3.9654875
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.0424263
• LogD (pH = 7.4): 0.40653166
• Log P: 3.5850728
• 摩尔折射率: 136.0139 cm^3
• 极化性: 52.79719 Å^3
• 极化表面积: 131.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds