ML5
Summary
| Name: | {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid |
| Formula: | C16 H27 N2 O4 P |
| Formal charge: | 0 |
| Formula weight: | 342.37 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | {(3R)-3-amino-4-[(3-hexylphenyl)amino]-4-oxobutyl}phosphonic acid |
| OpenEye OEToolkits | 1.7.6 | [(3R)-3-azanyl-4-[(3-hexylphenyl)amino]-4-oxidanylidene-butyl]phosphonic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(Nc1cc(ccc1)CCCCCC)C(N)CCP(=O)(O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H27N2O4P/c1-2-3-4-5-7-13-8-6-9-14(12-13)18-16(19)15(17)10-11-23(20,21)22/h6,8-9,12,15H,2-5,7,10-11,17H2,1H3,(H,18,19)(H2,20,21,22)/t15-/m1/s1 |
| InChIKey | InChI | 1.03 | FWJRVGZWNDOOFH-OAHLLOKOSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CCCCCCc1cccc(NC(=O)[C@H](N)CC[P](O)(O)=O)c1 |
| SMILES | CACTVS | 3.370 | CCCCCCc1cccc(NC(=O)[CH](N)CC[P](O)(O)=O)c1 |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | CCCCCCc1cccc(c1)NC(=O)[C@@H](CCP(=O)(O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.6 | CCCCCCc1cccc(c1)NC(=O)C(CCP(=O)(O)O)N |
