2-{[(1S)-1-carboxy-3-methylbutyl]amino}-6-propanoylbenzoic acid

• ChemBase编号: 103784
• 分子式: C16H21NO5
• 平均质量: 307.34164
• 单一同位素质量: 307.14197278
• SMILES: CCC(=O)c1cccc(N[C@@H](CC(C)C)C(=O)O)c1C(=O)O
• Canonical SMILES: CCC(=O)c1cccc(c1C(=O)O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C16H21NO5/c1-4-13(18)10-6-5-7-11(14(10)16(21)22)17-12(15(19)20)8-9(2)3/h5-7,9,12,17H,4,8H2,1-3H3,(H,19,20)(H,21,22)/t12-/m0/s1
• InChIKey: XAPOPSQDCLWKOB-LBPRGKRZSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(1S)-1-carboxy-3-methylbutyl]amino}-6-propanoylbenzoic acid
• IUPAC传统名: 2-{[(1S)-1-carboxy-3-methylbutyl]amino}-6-propanoylbenzoic acid
• 别名: N-([R,S]-2-CARBOXY-3-PHENYLPROPIONYL)-L-LEUCINE

登记号

• CAS号: 102601-55-8
• PubChem SID: 162102936
• PubChem CID: 71299809

理论计算性质

• Acid pKa: 3.7394917
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.8624506
• LogD (pH = 7.4): -2.3931863
• Log P: 3.3126478
• 摩尔折射率: 82.7898 cm^3
• 极化性: 30.993189 Å^3
• 极化表面积: 103.7 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 02152832

A potent and highly-specific enkephalinase inhibitor.

参考文献

• Fournie-Zaluski, M.C., J. Med. Chem., 26: 60, (1983).