9WV
Summary
| Name: | beta-alanyl-3-amino-L-alanine |
| Formula: | C6 H13 N3 O3 |
| Formal charge: | 0 |
| Formula weight: | 175.186 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | beta-alanyl-3-amino-L-alanine |
| OpenEye OEToolkits | 2.0.6 | (2~{S})-3-azanyl-2-(3-azanylpropanoylamino)propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | NCC(NC(=O)CCN)C(O)=O |
| InChI | InChI | 1.03 | InChI=1S/C6H13N3O3/c7-2-1-5(10)9-4(3-8)6(11)12/h4H,1-3,7-8H2,(H,9,10)(H,11,12)/t4-/m0/s1 |
| InChIKey | InChI | 1.03 | GCVUIVWSQPUJMO-BYPYZUCNSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | NCCC(=O)N[C@@H](CN)C(O)=O |
| SMILES | CACTVS | 3.385 | NCCC(=O)N[CH](CN)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C(CN)C(=O)N[C@@H](CN)C(=O)O |
| SMILES | OpenEye OEToolkits | 2.0.6 | C(CN)C(=O)NC(CN)C(=O)O |
