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

• ChemBase编号: 201832
• 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)OC)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• InChI: InChI=1S/C19H23N3O7/c1-10-12-6-5-11(28-2)8-15(12)29-18(26)13(10)9-16(23)22-14(17(24)25)4-3-7-21-19(20)27/h5-6,8,14H,3-4,7,9H2,1-2H3,(H,22,23)(H,24,25)(H3,20,21,27)/t14-/m0/s1
• InChIKey: OWTLTVRMNKSRJY-AWEZNQCLSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164257742
• PubChem CID: 1762300

理论计算性质

• Acid pKa: 3.4176714
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -2.2533982
• LogD (pH = 7.4): -3.581109
• Log P: -0.18272693
• 摩尔折射率: 101.0464 cm^3
• 极化性: 39.01431 Å^3
• 极化表面积: 157.05 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