379
Summary
| Name: | 3-{[(R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl}-(S)-2-benzylpropanoic acid |
| Formula: | C18 H23 N2 O4 P |
| Formal charge: | 0 |
| Formula weight: | 362.36 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-3-[(S)-[(1R)-1-amino-3-(pyridin-3-yl)propyl](hydroxy)phosphoryl]-2-benzylpropanoic acid |
| OpenEye OEToolkits | 1.7.6 | (2S)-2-[[[(1R)-1-azanyl-3-pyridin-3-yl-propyl]-oxidanyl-phosphoryl]methyl]-3-phenyl-propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(Cc1ccccc1)CP(=O)(O)C(N)CCc2cccnc2 |
| InChI | InChI | 1.03 | InChI=1S/C18H23N2O4P/c19-17(9-8-15-7-4-10-20-12-15)25(23,24)13-16(18(21)22)11-14-5-2-1-3-6-14/h1-7,10,12,16-17H,8-9,11,13,19H2,(H,21,22)(H,23,24)/t16-,17-/m1/s1 |
| InChIKey | InChI | 1.03 | LWRKOPLMYMXZKW-IAGOWNOFSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](CCc1cccnc1)[P](O)(=O)C[C@@H](Cc2ccccc2)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](CCc1cccnc1)[P](O)(=O)C[CH](Cc2ccccc2)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)C[C@H](CP(=O)([C@H](CCc2cccnc2)N)O)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CC(CP(=O)(C(CCc2cccnc2)N)O)C(=O)O |
