I54
Summary
| Name: | (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| Formula: | C21 H30 Cl N3 O8 S |
| Formal charge: | 0 |
| Formula weight: | 519.996 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (1S,2S)-2-[(N-{[(2-chlorophenyl)methoxy]carbonyl}-L-leucyl)amino]-1-hydroxy-3-[(3S)-2-oxopyrrolidin-3-yl]propane-1-sulfonic acid |
| OpenEye OEToolkits | 2.0.7 | (1~{R},2~{S})-2-[[(2~{S})-2-[(2-chlorophenyl)methoxycarbonylamino]-4-methyl-pentanoyl]amino]-1-oxidanyl-3-[(3~{S})-2-oxidanylidenepyrrolidin-3-yl]propane-1-sulfonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)CC(NC(=O)OCc1ccccc1Cl)C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C21H30ClN3O8S/c1-12(2)9-16(25-21(29)33-11-14-5-3-4-6-15(14)22)19(27)24-17(20(28)34(30,31)32)10-13-7-8-23-18(13)26/h3-6,12-13,16-17,20,28H,7-11H2,1-2H3,(H,23,26)(H,24,27)(H,25,29)(H,30,31,32)/t13-,16-,17-,20?/m0/s1 |
| InChIKey | InChI | 1.03 | VHSJYWSZMIFGBF-GSVKDTAISA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)OCc1ccccc1Cl)C(=O)N[C@@H](C[C@@H]2CCNC2=O)[C@@H](O)[S](O)(=O)=O |
| SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)OCc1ccccc1Cl)C(=O)N[CH](C[CH]2CCNC2=O)[CH](O)[S](O)(=O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)C[C@@H](C(=O)N[C@@H](C[C@@H]1CCNC1=O)[C@H](O)S(=O)(=O)O)NC(=O)OCc2ccccc2Cl |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)CC(C(=O)NC(CC1CCNC1=O)C(O)S(=O)(=O)O)NC(=O)OCc2ccccc2Cl |
