(2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-4-(methylsulfanyl)butanoic acid

• ChemBase编号: 214882
• 分子式: C26H29N5O7S
• 平均质量: 555.60276
• 单一同位素质量: 555.17876929
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCSC)CC(=O)N)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)CC(=O)N
• InChI: InChI=1S/C26H29N5O7S/c1-39-12-11-18(25(36)37)28-22(33)19(14-21(27)32)29-23(34)20(13-15-7-3-2-4-8-15)31-24(35)16-9-5-6-10-17(16)30-26(31)38/h2-10,18-20H,11-14H2,1H3,(H2,27,32)(H,28,33)(H,29,34)(H,30,38)(H,36,37)/t18-,19-,20-/m0/s1
• InChIKey: VUSNTCJUXDRWAS-UFYCRDLUSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanamido]-4-(methylsulfanyl)butanoic acid
• IUPAC传统名: (2S)-2-[(2S)-3-carbamoyl-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]propanamido]-4-(methylsulfanyl)butanoic acid

登记号

• PubChem SID: 164270792
• PubChem CID: 16405547

理论计算性质

• Acid pKa: 3.691087
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): -0.35408506
• LogD (pH = 7.4): -1.8557624
• Log P: 1.4533334
• 摩尔折射率: 143.4114 cm^3
• 极化性: 54.506096 Å^3
• 极化表面积: 188.0 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds