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

• ChemBase编号: 214957
• 分子式: C26H28N6O8
• 平均质量: 552.53592
• 单一同位素质量: 552.19686189
• 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)CC(=O)N)Cc1ccccc1
• Canonical SMILES: NC(=O)C[C@@H](C(=O)N[C@H](C(=O)O)CCC(=O)N)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C26H28N6O8/c27-20(33)11-10-17(25(38)39)29-22(35)18(13-21(28)34)30-23(36)19(12-14-6-2-1-3-7-14)32-24(37)15-8-4-5-9-16(15)31-26(32)40/h1-9,17-19H,10-13H2,(H2,27,33)(H2,28,34)(H,29,35)(H,30,36)(H,31,40)(H,38,39)/t17-,18-,19-/m0/s1
• InChIKey: ZVSBEJQNGDRJNG-FHWLQOOXSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164270867
• PubChem CID: 16405617

理论计算性质

• 极化性: 52.736057 Å^3
• 极化表面积: 231.09 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: false
• Acid pKa: 3.5770018
• 质子受体: 8
• 质子供体: 6
• LogD (pH = 5.5): -2.2757356
• LogD (pH = 7.4): -3.7091744
• Log P: -0.35818827
• 摩尔折射率: 138.9353 cm^3

分子性质

产品相关信息

• 简要说明: Rotamers
• 分类: Derivatives & analogs of Natural Compounds