Glycinamide,L-asparaginyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-D-2-phenyl-,[2S-(2a,5a,6b)]- (9CI) | 31031-62-6
Glycinamide,L-asparaginyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-D-2-phenyl-,[2S-(2a,5a,6b)]- (9CI)
31031-62-6
C20H25N5O6S
463.5074
名称和标识符
InChIKey |
JXXXATRWDITBPF-QFLXOVOZSA-N |
Inchi |
InChI=1S/C20H25N5O6S/c1-20(2)14(19(30)31)25-17(29)13(18(25)32-20)23-12(9-6-4-3-5-7-9)16(28)24-15(27)10(21)8-11(22)26/h3-7,10,12-14,18,23H,8,21H2,1-2H3,(H2,22,26)(H,30,31)(H,24,27,28)/t10-,12-,13?,14?,18?/m0/s1 |
SMILES |
NC(C[C@@H](C(NC([C@@H](NC1C(=O)N2C(C(SC12)(C)C)C(=O)O)C1C=CC=CC=1)=O)=O)N)=O |
别名信息
- 英文别名 -
- Glycinamide,L-asparaginyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-D-2-phenyl-,[2S-(2a,5a,6b)]- (9CI)
- 6-[[(1S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-2-oxo-1-phenylethyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- 6-({2-[(2-Amino-1,4-dihydroxy-4-iminobutylidene)amino]-2-oxo-1-phenylethyl}amino)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
- Glycinamide, L-asparaginyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-D-2-phenyl-, trihydrate, (2S-(2-alpha,5-alpha,6-beta))-
- 31031-62-6
物化性质
实验特性
计算特性
精确分子量 |
463.15275 |
氢键供体数量 |
5 |
氢键受体数量 |
9 |
可旋转化学键数量 |
8 |
同位素质量 |
463.15255471g/mol |
重原子数量 |
32 |
复杂度 |
814 |
同位素原子数量 |
0 |
确定原子立构中心数量 |
2 |
不确定原子立构中心数量 |
3 |
确定化学键立构中心数量 |
0 |
不确定化学键立构中心数量 |
0 |
共价键单元数量 |
1 |
疏水参数计算参考值(XlogP) |
-2.9 |
拓扑分子极性表面积 |
210Ų |
Glycinamide,L-asparaginyl-N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-6-yl)-D-2-phenyl-,[2S-(2a,5a,6b)]- (9CI)推荐生产厂家