(2S)-2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-5-(carbamoylamino)pentanoic acid

• ChemBase编号: 195008
• 分子式: C25H27N3O7
• 平均质量: 481.49778
• 单一同位素质量: 481.18490022
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)Cc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCCNC(=O)N)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C25H27N3O7/c1-15-18-10-9-17(13-21(18)35-24(32)19(15)12-16-6-3-2-4-7-16)34-14-22(29)28-20(23(30)31)8-5-11-27-25(26)33/h2-4,6-7,9-10,13,20H,5,8,11-12,14H2,1H3,(H,28,29)(H,30,31)(H3,26,27,33)/t20-/m0/s1
• InChIKey: OPXGJENSLHDKTQ-FQEVSTJZSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-{2-[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-5-(carbamoylamino)pentanoic acid
• IUPAC传统名: (2S)-2-{2-[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]acetamido}-5-(carbamoylamino)pentanoic acid

登记号

• PubChem SID: 164250918
• PubChem CID: 16398471

理论计算性质

• Acid pKa: 3.3226068
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.41208133
• LogD (pH = 7.4): -1.6719136
• Log P: 1.7493021
• 摩尔折射率: 125.5606 cm^3
• 极化性: 48.522564 Å^3
• 极化表面积: 157.05 Å^2
• 可自由旋转的化学键: 11
• 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