4WK
Summary
| Name: | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium |
| Formula: | C8 H18 N3 O2 |
| Formal charge: | 1 |
| Formula weight: | 188.247 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-{[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino}-1-oxopropan-2-aminium |
| OpenEye OEToolkits | 1.9.2 | [(2S)-1-[[(2S)-1-azanyl-3-methyl-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-propan-2-yl]azanium |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | CC(C)C(C(=O)N)NC(C([NH3+])C)=O |
| InChI | InChI | 1.03 | InChI=1S/C8H17N3O2/c1-4(2)6(7(10)12)11-8(13)5(3)9/h4-6H,9H2,1-3H3,(H2,10,12)(H,11,13)/p+1/t5-,6-/m0/s1 |
| InChIKey | InChI | 1.03 | XIMNOSWWKHYSER-WDSKDSINSA-O |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)[C@H](NC(=O)[C@H](C)[NH3+])C(N)=O |
| SMILES | CACTVS | 3.385 | CC(C)[CH](NC(=O)[CH](C)[NH3+])C(N)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | C[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N)[NH3+] |
| SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)C(C(=O)N)NC(=O)C(C)[NH3+] |
