QRG
Summary
| Name: | N-acetyl-L-alpha-aspartyl-L-methionine |
| Formula: | C11 H18 N2 O6 S |
| Formal charge: | 0 |
| Formula weight: | 306.335 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-acetyl-L-alpha-aspartyl-L-methionine |
| OpenEye OEToolkits | 1.7.2 | (3S)-3-acetamido-4-[[(2S)-4-methylsulfanyl-1-oxidanyl-1-oxidanylidene-butan-2-yl]amino]-4-oxidanylidene-butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C(=O)O)CCSC)C(NC(=O)C)CC(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C11H18N2O6S/c1-6(14)12-8(5-9(15)16)10(17)13-7(11(18)19)3-4-20-2/h7-8H,3-5H2,1-2H3,(H,12,14)(H,13,17)(H,15,16)(H,18,19)/t7-,8-/m0/s1 |
| InChIKey | InChI | 1.03 | FGMUBJQYXOPMHD-YUMQZZPRSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CSCC[C@H](NC(=O)[C@H](CC(O)=O)NC(C)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | CSCC[CH](NC(=O)[CH](CC(O)=O)NC(C)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CCSC)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(=O)NC(CC(=O)O)C(=O)NC(CCSC)C(=O)O |
