methyl (2R)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-4-methylpentanoate

• ChemBase编号: 210461
• 分子式: C21H32N2O5
• 平均质量: 392.48918
• 单一同位素质量: 392.23112213
• SMILES: C(=O)(N[C@@H](C(=O)OC)CC(C)C)[C@@H](NC(=O)OC(C)(C)C)Cc1ccccc1
• Canonical SMILES: COC(=O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C)CC(C)C
• InChI: InChI=1S/C21H32N2O5/c1-14(2)12-17(19(25)27-6)22-18(24)16(13-15-10-8-7-9-11-15)23-20(26)28-21(3,4)5/h7-11,14,16-17H,12-13H2,1-6H3,(H,22,24)(H,23,26)/t16-,17+/m0/s1
• InChIKey: NUKWPDXDMGXCBV-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R)-2-[(2S)-2-{[(tert-butoxy)carbonyl]amino}-3-phenylpropanamido]-4-methylpentanoate
• IUPAC传统名: methyl (2R)-2-[(2S)-2-[(tert-butoxycarbonyl)amino]-3-phenylpropanamido]-4-methylpentanoate

登记号

• PubChem SID: 164266371
• PubChem CID: 7055496

理论计算性质

• Acid pKa: 12.430995
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4331975
• LogD (pH = 7.4): 3.4331942
• Log P: 3.4331977
• 摩尔折射率: 105.7294 cm^3
• 极化性: 41.846714 Å^3
• 极化表面积: 93.73 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds