A1A5S
Summary
| Name: | 1-[(3S)-4-chloro-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan |
| Formula: | C16 H21 Cl N2 O3 |
| Formal charge: | 0 |
| Formula weight: | 324.803 Da |
| Component type: | L-peptide linking |
Chemical Identifiers
| Program | Version | Name |
| ACDLabs | 14.52 | 1-[(3S)-4-chloro-3-hydroxy-2-methylbutan-2-yl]-L-tryptophan |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-[1-[(3~{S})-4-chloranyl-2-methyl-3-oxidanyl-butan-2-yl]indol-3-yl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| SMILES | ACDLabs | 14.52 | O=C(O)C(N)Cc1cn(c2ccccc21)C(C)(C)C(O)CCl |
| InChI | InChI | 1.06 | InChI=1S/C16H21ClN2O3/c1-16(2,14(20)8-17)19-9-10(7-12(18)15(21)22)11-5-3-4-6-13(11)19/h3-6,9,12,14,20H,7-8,18H2,1-2H3,(H,21,22)/t12-,14+/m0/s1 |
| InChIKey | InChI | 1.06 | HRNBTVXMCIRGCP-GXTWGEPZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | CC(C)([C@H](O)CCl)n1cc(C[C@H](N)C(O)=O)c2ccccc12 |
| SMILES | CACTVS | 3.385 | CC(C)([CH](O)CCl)n1cc(C[CH](N)C(O)=O)c2ccccc12 |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | CC(C)([C@@H](CCl)O)n1cc(c2c1cccc2)C[C@@H](C(=O)O)N |
| SMILES | OpenEye OEToolkits | 2.0.7 | CC(C)(C(CCl)O)n1cc(c2c1cccc2)CC(C(=O)O)N |
