(2R)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-{[(phenylformamido)methyl]sulfanyl}propanoic acid

• ChemBase编号: 215583
• 分子式: C29H28N4O6S
• 平均质量: 560.62082
• 单一同位素质量: 560.17295564
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CSCNC(=O)c1ccccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1)CSCNC(=O)c1ccccc1
• InChI: InChI=1S/C29H28N4O6S/c1-32-23-15-9-8-14-21(23)27(36)33(29(32)39)24(16-19-10-4-2-5-11-19)26(35)31-22(28(37)38)17-40-18-30-25(34)20-12-6-3-7-13-20/h2-15,22,24H,16-18H2,1H3,(H,30,34)(H,31,35)(H,37,38)/t22-,24-/m0/s1
• InChIKey: QQQPIXFVWRWAGU-UPVQGACJSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-{[(phenylformamido)methyl]sulfanyl}propanoic acid
• IUPAC传统名: (2R)-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]-3-{[(phenylformamido)methyl]sulfanyl}propanoic acid

登记号

• PubChem SID: 164271493
• PubChem CID: 16406158

理论计算性质

• Acid pKa: 3.3822458
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8536473
• LogD (pH = 7.4): -0.4491389
• Log P: 2.9582002
• 摩尔折射率: 149.8689 cm^3
• 极化性: 57.064415 Å^3
• 极化表面积: 136.12 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds