N9A
Summary
| Name: | (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid |
| Formula: | C15 H21 N3 O4 |
| Formal charge: | 0 |
| Formula weight: | 307.345 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (3S,5S)-5-[(2R)-2-amino-2-carboxyethyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (3~{S},5~{S})-5-[(2~{R})-2-azanyl-3-oxidanyl-3-oxidanylidene-propyl]-1-(3-ethylphenyl)pyrazolidine-3-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | C(O)(C(CC1CC(C(=O)O)NN1c2cc(CC)ccc2)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C15H21N3O4/c1-2-9-4-3-5-10(6-9)18-11(7-12(16)14(19)20)8-13(17-18)15(21)22/h3-6,11-13,17H,2,7-8,16H2,1H3,(H,19,20)(H,21,22)/t11-,12+,13-/m0/s1 |
| InChIKey | InChI | 1.03 | LCLMUHPMEPOVIB-XQQFMLRXSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CCc1cccc(c1)N2N[C@@H](C[C@@H]2C[C@@H](N)C(O)=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CCc1cccc(c1)N2N[CH](C[CH]2C[CH](N)C(O)=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCc1cccc(c1)N2[C@H](C[C@H](N2)C(=O)O)C[C@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCc1cccc(c1)N2C(CC(N2)C(=O)O)CC(C(=O)O)N |
