HP0
Summary
| Name: | (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxylic acid |
| Formula: | C20 H30 N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 346.464 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,4aS,8aS)-2-[(2R,3S)-3-amino-2-hydroxy-4-phenylbutyl]decahydroisoquinoline-3-carboxylic acid |
| OpenEye OEToolkits | 1.7.0 | (2S,3S,4aS,8aS)-2-[(2R,3S)-3-azanyl-2-hydroxy-4-phenyl-butyl]-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(O)C1N(CC2CCCCC2C1)CC(O)C(N)Cc3ccccc3 |
| SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](Cc1ccccc1)[C@H](O)CN2C[C@H]3CCCC[C@H]3C[C@H]2C(O)=O |
| SMILES | CACTVS | 3.370 | N[CH](Cc1ccccc1)[CH](O)CN2C[CH]3CCCC[CH]3C[CH]2C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)C[C@@H]([C@@H](C[N@@]2C[C@H]3CCCC[C@H]3C[C@H]2C(=O)O)O)N |
| SMILES | OpenEye OEToolkits | 1.7.0 | c1ccc(cc1)CC(C(CN2CC3CCCCC3CC2C(=O)O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C20H30N2O3/c21-17(10-14-6-2-1-3-7-14)19(23)13-22-12-16-9-5-4-8-15(16)11-18(22)20(24)25/h1-3,6-7,15-19,23H,4-5,8-13,21H2,(H,24,25)/t15-,16+,17-,18-,19+/m0/s1 |
| InChIKey | InChI | 1.03 | HQTYAKTTZLHJLL-XCDZQEORSA-N |
