A1BNB
Summary
| Name: | methyl 5-methyl-L-tryptophanate |
| Formula: | C13 H16 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 232.278 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | methyl 5-methyl-L-tryptophanate |
| OpenEye OEToolkits | 3.1.0.0 | methyl (2~{S})-2-azanyl-3-(5-methyl-1~{H}-indol-3-yl)propanoate |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(OC)C(N)Cc1c[NH]c2ccc(C)cc21 |
| InChI | InChI | 1.06 | InChI=1S/C13H16N2O2/c1-8-3-4-12-10(5-8)9(7-15-12)6-11(14)13(16)17-2/h3-5,7,11,15H,6,14H2,1-2H3/t11-/m0/s1 |
| InChIKey | InChI | 1.06 | MNJWYOVJMKMIFA-NSHDSACASA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | COC(=O)[C@@H](N)Cc1c[nH]c2ccc(C)cc12 |
| SMILES | CACTVS | 3.385 | COC(=O)[CH](N)Cc1c[nH]c2ccc(C)cc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)OC)N |
| SMILES | OpenEye OEToolkits | 3.1.0.0 | Cc1ccc2c(c1)c(c[nH]2)CC(C(=O)OC)N |
