78U
Summary
| Name: | (betaS)-beta-methyl-L-tryptophan |
| Formula: | C12 H14 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 218.252 Da |
| Component type: | NON-POLYMER |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 12.01 | (betaS)-beta-methyl-L-tryptophan |
| OpenEye OEToolkits | 2.0.6 | (2~{S},3~{S})-2-azanyl-3-(1~{H}-indol-3-yl)butanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 12.01 | OC(C(C(C)c2c1c(cccc1)nc2)N)=O |
| InChI | InChI | 1.03 | InChI=1S/C12H14N2O2/c1-7(11(13)12(15)16)9-6-14-10-5-3-2-4-8(9)10/h2-7,11,14H,13H2,1H3,(H,15,16)/t7-,11-/m0/s1 |
| InChIKey | InChI | 1.03 | CZSQAYAIWDEOSA-CPCISQLKSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | C[C@H]([C@H](N)C(O)=O)c1c[nH]c2ccccc12 |
| SMILES | CACTVS | 3.385 | C[CH]([CH](N)C(O)=O)c1c[nH]c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.6 | C[C@@H](c1c[nH]c2c1cccc2)[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.6 | CC(c1c[nH]c2c1cccc2)C(C(=O)O)N |
