2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetic acid

• ChemBase编号: 212293
• 分子式: C26H27N5O6
• 平均质量: 505.52248
• 单一同位素质量: 505.19613361
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)NCC(=O)O)C(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CNC(=O)[C@H](C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C26H27N5O6/c1-14(2)22(24(35)28-13-21(32)33)30-23(34)20(11-15-12-27-18-9-5-3-7-16(15)18)31-25(36)17-8-4-6-10-19(17)29-26(31)37/h3-10,12,14,20,22,27H,11,13H2,1-2H3,(H,28,35)(H,29,37)(H,30,34)(H,32,33)/t20-,22-/m0/s1
• InChIKey: MFXYTMCNJLAKPI-UNMCSNQZSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetic acid
• IUPAC传统名: [(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]-3-methylbutanamido]acetic acid

登记号

• PubChem SID: 164268203
• PubChem CID: 16404369

理论计算性质

• Acid pKa: 3.7866745
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 0.9530851
• LogD (pH = 7.4): -0.6003486
• Log P: 2.6681526
• 摩尔折射率: 134.0533 cm^3
• 极化性: 51.655582 Å^3
• 极化表面积: 160.7 Å^2
• 可自由旋转的化学键: 9
• 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