63U
Summary
| Name: | (2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| Formula: | C16 H19 N3 O4 S |
| Formal charge: | 0 |
| Formula weight: | 349.405 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (2S)-2-[(1R)-1-{[(2R)-2-amino-2-phenylacetyl]amino}-2-oxoethyl]-5-methyl-3,6-dihydro-2H-1,3-thiazine-4-carboxylic acid |
| OpenEye OEToolkits | 2.0.4 | (2~{S})-2-[(1~{R})-1-[[(2~{R})-2-azanyl-2-phenyl-ethanoyl]amino]-2-oxidanylidene-ethyl]-5-methyl-3,6-dihydro-2~{H}-1,3-thiazine-4-carboxylic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(C1=C(C)CSC(N1)C(C=O)NC(C(c2ccccc2)N)=O)O |
| InChI | InChI | 1.03 | InChI=1S/C16H19N3O4S/c1-9-8-24-15(19-13(9)16(22)23)11(7-20)18-14(21)12(17)10-5-3-2-4-6-10/h2-7,11-12,15,19H,8,17H2,1H3,(H,18,21)(H,22,23)/t11-,12-,15+/m1/s1 |
| InChIKey | InChI | 1.03 | YUNPQAOWKVWRNR-JMSVASOKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC1=C(N[C@@H](SC1)[C@H](NC(=O)[C@H](N)c2ccccc2)C=O)C(O)=O |
| SMILES | CACTVS | 3.385 | CC1=C(N[CH](SC1)[CH](NC(=O)[CH](N)c2ccccc2)C=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.4 | CC1=C(N[C@@H](SC1)[C@@H](C=O)NC(=O)[C@@H](c2ccccc2)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.4 | CC1=C(NC(SC1)C(C=O)NC(=O)C(c2ccccc2)N)C(=O)O |
