(2S)-5-(carbamoylamino)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]pentanoic acid

• ChemBase编号: 209945
• 分子式: C16H19N5O6
• 平均质量: 377.35196
• 单一同位素质量: 377.13353335
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)O)CCCNC(=O)N
• Canonical SMILES: NC(=O)NCCC[C@@H](C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H19N5O6/c17-15(26)18-7-3-6-11(14(24)25)19-12(22)8-21-13(23)9-4-1-2-5-10(9)20-16(21)27/h1-2,4-5,11H,3,6-8H2,(H,19,22)(H,20,27)(H,24,25)(H3,17,18,26)/t11-/m0/s1
• InChIKey: RVUBUJKUMMZDGJ-NSHDSACASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-(carbamoylamino)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]pentanoic acid
• IUPAC传统名: (2S)-5-(carbamoylamino)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]pentanoic acid

登记号

• PubChem SID: 164265855
• PubChem CID: 1788800

理论计算性质

• Acid pKa: 3.3161476
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): -2.6966045
• LogD (pH = 7.4): -3.951754
• Log P: -0.52908033
• 摩尔折射率: 92.8865 cm^3
• 极化性: 34.533604 Å^3
• 极化表面积: 170.93 Å^2
• 可自由旋转的化学键: 8
• 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