NW3
Summary
| Name: | (2S,4S)-2-[(1S)-1-{[(2S)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| Formula: | C16 H21 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 351.421 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S,4S)-2-[(1S)-1-{[(2S)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.7 | (2~{S},4~{S})-2-[(1~{S})-1-[[(2~{S})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NC(C=O)C1NC(C(=O)O)C(C)(C)S1)C(N)c1ccccc1 |
| InChI | InChI | 1.03 | InChI=1S/C16H21N3O4S/c1-16(2)12(15(22)23)19-14(24-16)10(8-20)18-13(21)11(17)9-6-4-3-5-7-9/h3-8,10-12,14,19H,17H2,1-2H3,(H,18,21)(H,22,23)/t10-,11-,12-,14-/m0/s1 |
| InChIKey | InChI | 1.03 | WHAIWIUXAXKSOT-MNXVOIDGSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1(C)S[C@H](N[C@H]1C(O)=O)[C@@H](NC(=O)[C@@H](N)c2ccccc2)C=O |
| SMILES | CACTVS | 3.385 | CC1(C)S[CH](N[CH]1C(O)=O)[CH](NC(=O)[CH](N)c2ccccc2)C=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC1([C@@H](N[C@@H](S1)[C@H](C=O)NC(=O)[C@H](c2ccccc2)N)C(=O)O)C |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC1(C(NC(S1)C(C=O)NC(=O)C(c2ccccc2)N)C(=O)O)C |
