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

• ChemBase编号: 214975
• 分子式: C31H31N5O7
• 平均质量: 585.60714
• 单一同位素质量: 585.22234836
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)Cc1ccccc1)Cc1ccccc1
• Canonical SMILES: NC(=O)CC[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C31H31N5O7/c32-26(37)16-15-23(30(41)42)33-27(38)24(17-19-9-3-1-4-10-19)34-28(39)25(18-20-11-5-2-6-12-20)36-29(40)21-13-7-8-14-22(21)35-31(36)43/h1-14,23-25H,15-18H2,(H2,32,37)(H,33,38)(H,34,39)(H,35,43)(H,41,42)/t23-,24-,25-/m0/s1
• InChIKey: KMXXAGHAVMAMID-SDHOMARFSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270885
• PubChem CID: 16405633

理论计算性质

• Acid pKa: 3.7366428
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.98348093
• LogD (pH = 7.4): -0.54349893
• Log P: 2.7468927
• 摩尔折射率: 155.6967 cm^3
• 极化性: 59.132965 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

• 分类: Derivatives & analogs of Natural Compounds