(2S)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]hexanoic acid

• ChemBase编号: 215284
• 分子式: C30H35N5O7
• 平均质量: 577.6282
• 单一同位素质量: 577.25364849
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CCCCNC(=O)OC(C)(C)C)Cc1c[nH]c2c1cccc2
• Canonical SMILES: O=C(OC(C)(C)C)NCCCC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C30H35N5O7/c1-30(2,3)42-29(41)31-15-9-8-14-23(27(38)39)33-25(36)24(16-18-17-32-21-12-6-4-10-19(18)21)35-26(37)20-11-5-7-13-22(20)34-28(35)40/h4-7,10-13,17,23-24,32H,8-9,14-16H2,1-3H3,(H,31,41)(H,33,36)(H,34,40)(H,38,39)/t23-,24-/m0/s1
• InChIKey: OVSONCMVJKUPSF-ZEQRLZLVSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-6-{[(tert-butoxy)carbonyl]amino}-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]hexanoic acid
• IUPAC传统名: (2S)-6-[(tert-butoxycarbonyl)amino]-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-(1H-indol-3-yl)propanamido]hexanoic acid

登记号

• PubChem SID: 164271194
• PubChem CID: 16405894

理论计算性质

• Acid pKa: 3.452383
• 质子受体: 6
• 质子供体: 5
• LogD (pH = 5.5): 2.2087338
• LogD (pH = 7.4): 0.8570256
• Log P: 4.246137
• 摩尔折射率: 154.4394 cm^3
• 极化性: 59.713676 Å^3
• 极化表面积: 169.93 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