2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}propanamido)-3-methylpentanamido]-4-carbamoylbutanoic acid

• ChemBase编号: 182507
• 分子式: C30H46N4O9
• 平均质量: 606.70764
• 单一同位素质量: 606.32647907
• SMILES: C(=O)(NC(C(=O)O)CCC(=O)N)C(NC(=O)C(NC(=O)OC(C)(C)C)Cc1ccc(OC(=O)C(C)(C)C)cc1)C(CC)C
• Canonical SMILES: CCC(C(C(=O)NC(C(=O)O)CCC(=O)N)NC(=O)C(Cc1ccc(cc1)OC(=O)C(C)(C)C)NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C30H46N4O9/c1-9-17(2)23(25(37)32-20(26(38)39)14-15-22(31)35)34-24(36)21(33-28(41)43-30(6,7)8)16-18-10-12-19(13-11-18)42-27(40)29(3,4)5/h10-13,17,20-21,23H,9,14-16H2,1-8H3,(H2,31,35)(H,32,37)(H,33,41)(H,34,36)(H,38,39)
• InChIKey: CMZZQMLGUMWKBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-{[(tert-butoxy)carbonyl]amino}-3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}propanamido)-3-methylpentanamido]-4-carbamoylbutanoic acid
• IUPAC传统名: 2-(2-{2-[(tert-butoxycarbonyl)amino]-3-{4-[(2,2-dimethylpropanoyl)oxy]phenyl}propanamido}-3-methylpentanamido)-4-carbamoylbutanoic acid

登记号

• PubChem SID: 164238417
• PubChem CID: 3470462

理论计算性质

• Acid pKa: 3.881202
• 质子受体: 7
• 质子供体: 5
• LogD (pH = 5.5): 1.4516182
• LogD (pH = 7.4): -0.14776836
• Log P: 3.0754423
• 摩尔折射率: 155.6281 cm^3
• 极化性: 61.44146 Å^3
• 极化表面积: 203.22 Å^2
• 可自由旋转的化学键: 18
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Stereoisomers & Conformers
• 分类: Rare Derivatives of Natural Compounds