(2S)-4-methyl-2-[(morpholine-4-carbonyl)amino]-N-[(2S)-1-oxo-4-phenylbutan-2-yl]pentanamide

• ChemBase编号: 106382
• 分子式: C21H31N3O4
• 平均质量: 389.48854
• 单一同位素质量: 389.23145649
• SMILES: CC(C)C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](CCc1ccccc1)C=O
• Canonical SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)CC(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O4/c1-16(2)14-19(23-21(27)24-10-12-28-13-11-24)20(26)22-18(15-25)9-8-17-6-4-3-5-7-17/h3-7,15-16,18-19H,8-14H2,1-2H3,(H,22,26)(H,23,27)/t18-,19-/m0/s1
• InChIKey: XNRCJIGMJOWOAZ-OALUTQOASA-N

名称和登记号

名称

• IUPAC标准名: (2S)-4-methyl-2-[(morpholine-4-carbonyl)amino]-N-[(2S)-1-oxo-4-phenylbutan-2-yl]pentanamide
• IUPAC传统名: (2S)-4-methyl-2-(morpholine-4-carbonylamino)-N-[(2S)-1-oxo-4-phenylbutan-2-yl]pentanamide
• 别名: Mu-Leu-HPhe-CHO; Mu-L-HomoF-CHO; Mu-Leu-Homophe-Aldehyde

登记号

• PubChem SID: 162105425
• PubChem CID: 10340297

理论计算性质

• Acid pKa: 12.997472
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7953113
• LogD (pH = 7.4): 1.7953104
• Log P: 1.7953113
• 摩尔折射率: 106.7513 cm^3
• 极化性: 41.55941 Å^3
• 极化表面积: 87.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 03AL040

A Cysteine protease inhibitor.