LTU
Summary
Name: | 2-Amino-3-hydroxy-3-[1-[2-(oxiran-2-yl)propan-2-yl]indol-3-yl]propanoic acid |
Synonyms: | (2~{S},3~{R})-2-azanyl-3-oxidanyl-3-[1-[2-[(2~{S})-oxiran-2-yl]propan-2-yl]indol-3-yl]propanoic acid |
Formula: | C16 H20 N2 O4 |
Formal charge: | 0 |
Formula weight: | 304.341 Da |
Component type: | L-peptide linking |
Chemical Identifiers
Program | Version | Name |
OpenEye OEToolkits | 2.0.7 | (2~{S},3~{R})-2-azanyl-3-oxidanyl-3-[1-[2-[(2~{S})-oxiran-2-yl]propan-2-yl]indol-3-yl]propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
InChI | InChI | 1.06 | InChI=1S/C16H20N2O4/c1-16(2,12-8-22-12)18-7-10(14(19)13(17)15(20)21)9-5-3-4-6-11(9)18/h3-7,12-14,19H,8,17H2,1-2H3,(H,20,21)/t12-,13+,14-/m1/s1 |
InChIKey | InChI | 1.06 | RPWCRDPTKUYOFA-HZSPNIEDSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)([C@H]1CO1)n2cc([C@@H](O)[C@H](N)C(O)=O)c3ccccc23 |
SMILES | CACTVS | 3.385 | CC(C)([CH]1CO1)n2cc([CH](O)[CH](N)C(O)=O)c3ccccc23 |
SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)([C@H]1CO1)n2cc(c3c2cccc3)[C@H]([C@@H](C(=O)O)N)O |
SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C1CO1)n2cc(c3c2cccc3)C(C(C(=O)O)N)O |