P4D
Summary
| Name: | (2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid |
| Synonyms: | L-TYR-D-ASP PHOSPHINATE PSEUDODIPEPTIDE |
| Formula: | C13 H18 N O7 P |
| Formal charge: | 0 |
| Formula weight: | 331.258 Da |
| Component type: | PEPTIDE-LIKE |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2R)-2-{[(S)-[(1R)-1-amino-2-(4-hydroxyphenyl)ethyl](hydroxy)phosphoryl]methyl}butanedioic acid |
| OpenEye OEToolkits | 1.7.2 | (2R)-2-[[[(1R)-1-azanyl-2-(4-hydroxyphenyl)ethyl]-oxidanyl-phosphoryl]methyl]butanedioic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C(CC(=O)O)CP(=O)(O)C(N)Cc1ccc(O)cc1 |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](Cc1ccc(O)cc1)[P](O)(=O)C[C@H](CC(O)=O)C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccc(O)cc1)[P](O)(=O)C[CH](CC(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1C[C@H](N)P(=O)(C[C@H](CC(=O)O)C(=O)O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | c1cc(ccc1CC(N)P(=O)(CC(CC(=O)O)C(=O)O)O)O |
| InChI | InChI | 1.03 | InChI=1S/C13H18NO7P/c14-11(5-8-1-3-10(15)4-2-8)22(20,21)7-9(13(18)19)6-12(16)17/h1-4,9,11,15H,5-7,14H2,(H,16,17)(H,18,19)(H,20,21)/t9-,11+/m0/s1 |
| InChIKey | InChI | 1.03 | UESSIRUCJXFQBC-GXSJLCMTSA-N |
