1G3
Summary
| Name: | (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine |
| Formula: | C12 H20 N2 O2 S |
| Formal charge: | 0 |
| Formula weight: | 256.364 Da |
| Component type: | L-PEPTIDE LINKING |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-1-[4-(aminomethyl)phenyl]-4-(methylsulfonyl)butan-2-amine |
| OpenEye OEToolkits | 1.7.6 | (2S)-1-[4-(aminomethyl)phenyl]-4-methylsulfonyl-butan-2-amine |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=S(=O)(C)CCC(N)Cc1ccc(cc1)CN |
| InChI | InChI | 1.03 | InChI=1S/C12H20N2O2S/c1-17(15,16)7-6-12(14)8-10-2-4-11(9-13)5-3-10/h2-5,12H,6-9,13-14H2,1H3/t12-/m1/s1 |
| InChIKey | InChI | 1.03 | NGUYQCSWTZIAFK-GFCCVEGCSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | C[S](=O)(=O)CC[C@@H](N)Cc1ccc(CN)cc1 |
| SMILES | CACTVS | 3.370 | C[S](=O)(=O)CC[CH](N)Cc1ccc(CN)cc1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)CC[C@H](Cc1ccc(cc1)CN)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CS(=O)(=O)CCC(Cc1ccc(cc1)CN)N |
