OPK
Summary
| Name: | (2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid |
| Formula: | C19 H28 N4 O7 |
| Formal charge: | 0 |
| Formula weight: | 424.448 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-[[(2~{S})-2-azanyl-6-[(4-nitrophenyl)methoxycarbonylamino]hexanoyl]amino]-3-methyl-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.03 | InChI=1S/C19H28N4O7/c1-12(2)16(18(25)26)22-17(24)15(20)5-3-4-10-21-19(27)30-11-13-6-8-14(9-7-13)23(28)29/h6-9,12,15-16H,3-5,10-11,20H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t15-,16-/m0/s1 |
| InChIKey | InChI | 1.03 | TZRRFQDYTMZNQR-HOTGVXAUSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@@H](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](N)CCCCNC(=O)OCc1ccc(cc1)[N+]([O-])=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)[C@@H](C(=O)O)NC(=O)[C@H](CCCCNC(=O)OCc1ccc(cc1)[N+](=O)[O-])N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)C(C(=O)O)NC(=O)C(CCCCNC(=O)OCc1ccc(cc1)[N+](=O)[O-])N |
