LOU
Summary
| Name: | 3-[(3aR,4S,7S,7aS)-2-(carboxymethyl)-1,3-dioxooctahydro-4H-4,7-epoxyisoindol-4-yl]-L-alanine |
| Formula: | C13 H16 N2 O7 |
| Formal charge: | 0 |
| Formula weight: | 312.275 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 3-[(3aR,4S,7S,7aS)-2-(carboxymethyl)-1,3-dioxooctahydro-4H-4,7-epoxyisoindol-4-yl]-L-alanine |
| OpenEye OEToolkits | 1.7.6 | (2S)-3-[(3aR,4S,7S,7aS)-2-(2-hydroxy-2-oxoethyl)-1,3-bis(oxidanylidene)-5,6,7,7a-tetrahydro-3aH-octahydro-1H-4,7-epoxyisoindol-4-yl]-2-azanyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(CN1C(C2C(C1=O)C3OC2(CC(N)C(=O)O)CC3)=O)(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H16N2O7/c14-5(12(20)21)3-13-2-1-6(22-13)8-9(13)11(19)15(10(8)18)4-7(16)17/h5-6,8-9H,1-4,14H2,(H,16,17)(H,20,21)/t5-,6-,8+,9-,13-/m0/s1 |
| InChIKey | InChI | 1.03 | IYFGLSSJYCLPBF-BNVRWGGXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](C[C@]12CC[C@H](O1)[C@@H]3[C@H]2C(=O)N(CC(O)=O)C3=O)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](C[C]12CC[CH](O1)[CH]3[CH]2C(=O)N(CC(O)=O)C3=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | C1C[C@@]2([C@H]3[C@@H]([C@H]1O2)C(=O)N(C3=O)CC(=O)O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | C1CC2(C3C(C1O2)C(=O)N(C3=O)CC(=O)O)CC(C(=O)O)N |
