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

• ChemBase编号: 215528
• 分子式: C28H33N5O7
• 平均质量: 551.59092
• 单一同位素质量: 551.23799842
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCC(=O)N)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)CCC(=O)N)C
• InChI: InChI=1S/C28H33N5O7/c1-16(2)14-21(27(38)39)31-24(35)20(12-13-23(29)34)30-25(36)22(15-17-8-4-3-5-9-17)33-26(37)18-10-6-7-11-19(18)32-28(33)40/h3-11,16,20-22H,12-15H2,1-2H3,(H2,29,34)(H,30,36)(H,31,35)(H,32,40)(H,38,39)/t20-,21-,22-/m0/s1
• InChIKey: FWHYMNNOYGWPIT-FKBYEOEOSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164271438
• PubChem CID: 16406106

理论计算性质

• Acid pKa: 3.8232434
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 0.66492033
• LogD (pH = 7.4): -0.90693015
• Log P: 2.3446765
• 摩尔折射率: 144.7513 cm^3
• 极化性: 55.09957 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