V7D
Summary
| Name: | 2,2-diamino-4-[(S)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(hydroxy)phosphanyl]butanoic acid |
| Formula: | C16 H24 N3 O7 P |
| Formal charge: | 0 |
| Formula weight: | 401.351 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | 2,2-diamino-4-[(R)-({(2S)-1-[(carboxymethyl)amino]-1-oxobutan-2-yl}oxy)(phenoxy)phosphanyl]butanoic acid |
| OpenEye OEToolkits | 2.0.7 | 2,2-bis(azanyl)-4-[[1-(2-hydroxy-2-oxoethylamino)-1-oxidanylidene-butan-2-yl]oxy-phenoxy-phosphanyl]butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(=O)C(N)(N)CCP(Oc1ccccc1)OC(CC)C(NCC(O)=O)=O |
| InChI | InChI | 1.03 | InChI=1S/C16H24N3O7P/c1-2-12(14(22)19-10-13(20)21)26-27(9-8-16(17,18)15(23)24)25-11-6-4-3-5-7-11/h3-7,12H,2,8-10,17-18H2,1H3,(H,19,22)(H,20,21)(H,23,24)/t12-,27-/m0/s1 |
| InChIKey | InChI | 1.03 | TVQHRKKZDSLIPL-JWNZJDHWSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC[C@H](O[P@@](CCC(N)(N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O |
| SMILES | CACTVS | 3.385 | CC[CH](O[P](CCC(N)(N)C(O)=O)Oc1ccccc1)C(=O)NCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CCC(C(=O)NCC(=O)O)O[P@@](CCC(C(=O)O)(N)N)Oc1ccccc1 |
| SMILES | OpenEye OEToolkits | 2.0.7 | CCC(C(=O)NCC(=O)O)OP(CCC(C(=O)O)(N)N)Oc1ccccc1 |
