W22
Summary
| Name: | [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid |
| Formula: | C12 H14 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 234.251 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | [(2S)-4-methyl-3-oxo-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-yl]acetic acid |
| OpenEye OEToolkits | 1.6.1 | 2-[(2S)-4-methyl-3-oxo-2,5-dihydro-1H-1,4-benzodiazepin-2-yl]ethanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C2N(Cc1c(cccc1)NC2CC(=O)O)C |
| SMILES_CANONICAL | CACTVS | 3.352 | CN1Cc2ccccc2N[C@@H](CC(O)=O)C1=O |
| SMILES | CACTVS | 3.352 | CN1Cc2ccccc2N[CH](CC(O)=O)C1=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.6.1 | CN1Cc2ccccc2N[C@H](C1=O)CC(=O)O |
| SMILES | OpenEye OEToolkits | 1.6.1 | CN1Cc2ccccc2NC(C1=O)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C12H14N2O3/c1-14-7-8-4-2-3-5-9(8)13-10(12(14)17)6-11(15)16/h2-5,10,13H,6-7H2,1H3,(H,15,16)/t10-/m0/s1 |
| InChIKey | InChI | 1.03 | CLWDLBDPVUWYEW-JTQLQIEISA-N |
