VBP
Summary
| Name: | 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid |
| Synonyms: | (S)-1-(2-amino-2-carboxyethyl)-3-(4-carboxybenzyl)pyrimidine-2,4-dione |
| Formula: | C15 H15 N3 O6 |
| Formal charge: | 0 |
| Formula weight: | 333.296 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 10.04 | 4-({3-[(2R)-2-amino-2-carboxyethyl]-2,6-dioxo-3,6-dihydropyrimidin-1(2H)-yl}methyl)benzoic acid |
| OpenEye OEToolkits | 1.5.0 | 4-[[3-[(2R)-2-amino-3-hydroxy-3-oxo-propyl]-2,6-dioxo-pyrimidin-1-yl]methyl]benzoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 10.04 | O=C(O)c1ccc(cc1)CN2C(=O)C=CN(C2=O)CC(N)C(=O)O |
| SMILES_CANONICAL | CACTVS | 3.341 | N[C@H](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C(O)=O |
| SMILES | CACTVS | 3.341 | N[CH](CN1C=CC(=O)N(Cc2ccc(cc2)C(O)=O)C1=O)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2C(=O)C=CN(C2=O)C[C@H](C(=O)O)N)C(=O)O |
| SMILES | OpenEye OEToolkits | 1.5.0 | c1cc(ccc1CN2C(=O)C=CN(C2=O)CC(C(=O)O)N)C(=O)O |
| InChI | InChI | 1.03 | InChI=1S/C15H15N3O6/c16-11(14(22)23)8-17-6-5-12(19)18(15(17)24)7-9-1-3-10(4-2-9)13(20)21/h1-6,11H,7-8,16H2,(H,20,21)(H,22,23)/t11-/m1/s1 |
| InChIKey | InChI | 1.03 | XLRLZPOBHPIDFX-LLVKDONJSA-N |
