(2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid

• ChemBase编号: 199041
• 分子式: C21H27N3O7
• 平均质量: 433.45498
• 单一同位素质量: 433.18490022
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: Cc1c(CCC(=O)N[C@H](C(=O)O)CCCNC(=O)N)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C21H27N3O7/c1-11-13-6-8-16(30-3)12(2)18(13)31-20(28)14(11)7-9-17(25)24-15(19(26)27)5-4-10-23-21(22)29/h6,8,15H,4-5,7,9-10H2,1-3H3,(H,24,25)(H,26,27)(H3,22,23,29)/t15-/m0/s1
• InChIKey: NFJJOJBDOUCKFD-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[3-(7-methoxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]pentanoic acid

登记号

• PubChem SID: 164254951
• PubChem CID: 1754085

理论计算性质

• Acid pKa: 3.5529985
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -1.165441
• LogD (pH = 7.4): -2.5836186
• Log P: 0.77526313
• 摩尔折射率: 110.6886 cm^3
• 极化性: 42.594715 Å^3
• 极化表面积: 157.05 Å^2
• 可自由旋转的化学键: 10
• 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