PAU
Summary
| Name: | PANTOTHENOIC ACID |
| Synonyms: | N-[(2R)-2,4-DIHYDROXY-3,3-DIMETHYLBUTANOYL]-BETA-ALANINE |
| Formula: | C9 H17 N O5 |
| Formal charge: | 0 |
| Formula weight: | 219.235 Da |
| Component type: | peptide-like |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | N-[(2R)-2,4-dihydroxy-3,3-dimethylbutanoyl]-beta-alanine |
| OpenEye OEToolkits | 1.7.2 | 3-[[(2R)-3,3-dimethyl-2,4-bis(oxidanyl)butanoyl]amino]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | O=C(NCCC(=O)O)C(O)C(C)(C)CO |
| InChI | InChI | 1.03 | InChI=1S/C9H17NO5/c1-9(2,5-11)7(14)8(15)10-4-3-6(12)13/h7,11,14H,3-5H2,1-2H3,(H,10,15)(H,12,13)/t7-/m0/s1 |
| InChIKey | InChI | 1.03 | GHOKWGTUZJEAQD-ZETCQYMHSA-N |
| SMILES_CANONICAL | CACTVS | 3.370 | CC(C)(CO)[C@@H](O)C(=O)NCCC(O)=O |
| SMILES | CACTVS | 3.370 | CC(C)(CO)[CH](O)C(=O)NCCC(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 1.7.2 | CC(C)(CO)[C@H](C(=O)NCCC(=O)O)O |
| SMILES | OpenEye OEToolkits | 1.7.2 | CC(C)(CO)C(C(=O)NCCC(=O)O)O |
