UBP
Summary
| Name: | 3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-L-alanine |
| Synonyms: | (S)-1-(2-amino-2-carboxyethyl)-3-(2-carboxyethyl)pyrimidine-2,4-dione |
| Formula: | C10 H13 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 271.227 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 3-[3-(2-carboxyethyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl]-L-alanine |
| OpenEye OEToolkits | 1.5.0 | (2S)-2-amino-3-[3-(2-carboxyethyl)-2,4-dioxo-pyrimidin-1-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)C(N)CN1C=CC(=O)N(C1=O)CCC(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@@H](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CN1C=CC(=O)N(CCC(O)=O)C1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | C1=CN(C(=O)N(C1=O)CCC(=O)O)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 1.5.0 | C1=CN(C(=O)N(C1=O)CCC(=O)O)CC(C(=O)O)N |
| InChI | InChI | 1.03 | InChI=1S/C10H13N3O6/c11-6(9(17)18)5-12-3-1-7(14)13(10(12)19)4-2-8(15)16/h1,3,6H,2,4-5,11H2,(H,15,16)(H,17,18)/t6-/m0/s1 |
| InChIKey | InChI | 1.03 | CNWDQZBURPNJRN-LURJTMIESA-N |
