2SO
Summary
Name: | 3-{3-[(3R)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1H-imidazol-3-ium-5-yl}-L-alanine |
Formula: | C24 H38 N3 O4 |
Formal charge: | 1 |
Formula weight: | 432.576 Da |
Component type: | L-peptide linking |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | 3-{3-[(3R)-3,4-dihydroxybutyl]-1-(8-phenyloctyl)-1H-imidazol-3-ium-5-yl}-L-alanine |
OpenEye OEToolkits | 1.7.6 | (2S)-2-azanyl-3-[1-[(3R)-3,4-bis(oxidanyl)butyl]-3-(8-phenyloctyl)imidazol-1-ium-4-yl]propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(N)Cc1c[n+](cn1CCCCCCCCc2ccccc2)CCC(O)CO |
InChI | InChI | 1.03 | InChI=1S/C24H37N3O4/c25-23(24(30)31)16-21-17-26(15-13-22(29)18-28)19-27(21)14-9-4-2-1-3-6-10-20-11-7-5-8-12-20/h5,7-8,11-12,17,19,22-23,28-29H,1-4,6,9-10,13-16,18,25H2/p+1/t22-,23+/m1/s1 |
InChIKey | InChI | 1.03 | PZWWHPFQBVZCHO-PKTZIBPZSA-O |
SMILES_CANONICAL | CACTVS | 3.370 | N[C@@H](Cc1c[n+](CC[C@@H](O)CO)cn1CCCCCCCCc2ccccc2)C(O)=O |
SMILES | CACTVS | 3.370 | N[CH](Cc1c[n+](CC[CH](O)CO)cn1CCCCCCCCc2ccccc2)C(O)=O |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCCCCCCCn2c[n+](cc2C[C@@H](C(=O)O)N)CC[C@H](CO)O |
SMILES | OpenEye OEToolkits | 1.7.6 | c1ccc(cc1)CCCCCCCCn2c[n+](cc2CC(C(=O)O)N)CCC(CO)O |