554
Summary
Name: | (2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid |
Formula: | C12 H20 N2 O7 |
Formal charge: | 0 |
Formula weight: | 304.296 Da |
Component type: | non-polymer |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{S})-1-[(3~{S})-3-[[(3~{S})-3,4-bis(oxidanyl)-4-oxidanylidene-butyl]amino]-4-oxidanyl-4-oxidanylidene-butyl]azetidine-2-carboxylic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.03 | InChI=1S/C12H20N2O7/c15-9(12(20)21)1-4-13-7(10(16)17)2-5-14-6-3-8(14)11(18)19/h7-9,13,15H,1-6H2,(H,16,17)(H,18,19)(H,20,21)/t7-,8-,9-/m0/s1 |
InChIKey | InChI | 1.03 | CUZKLRTTYZOCSD-CIUDSAMLSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | O[C@@H](CCN[C@@H](CCN1CC[C@H]1C(O)=O)C(O)=O)C(O)=O |
SMILES | CACTVS | 3.385 | O[CH](CCN[CH](CCN1CC[CH]1C(O)=O)C(O)=O)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | C1CN([C@@H]1C(=O)O)CC[C@@H](C(=O)O)NCC[C@@H](C(=O)O)O |
SMILES | OpenEye OEToolkits | 2.0.7 | C1CN(C1C(=O)O)CCC(C(=O)O)NCCC(C(=O)O)O |