0QI
Summary
Name: | O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine |
Formula: | C17 H25 N O4 S |
Formal charge: | 0 |
Formula weight: | 339.45 Da |
Component type: | peptide-like |
Chemical Identifiers
Program | Version | Name |
ACDLabs | 12.01 | O-methyl-N-[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]-L-tyrosine |
OpenEye OEToolkits | 1.7.0 | (2S)-3-(4-methoxyphenyl)-2-[[(2S)-4-methyl-2-(sulfanylmethyl)pentanoyl]amino]propanoic acid |
Chemical Descriptors
Type | Program | Version | Descriptor |
SMILES | ACDLabs | 12.01 | O=C(O)C(NC(=O)C(CC(C)C)CS)Cc1ccc(OC)cc1 |
SMILES_CANONICAL | CACTVS | 3.370 | COc1ccc(C[C@H](NC(=O)[C@@H](CS)CC(C)C)C(O)=O)cc1 |
SMILES | CACTVS | 3.370 | COc1ccc(C[CH](NC(=O)[CH](CS)CC(C)C)C(O)=O)cc1 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.7.0 | CC(C)C[C@H](CS)C(=O)N[C@@H](Cc1ccc(cc1)OC)C(=O)O |
SMILES | OpenEye OEToolkits | 1.7.0 | CC(C)CC(CS)C(=O)NC(Cc1ccc(cc1)OC)C(=O)O |
InChI | InChI | 1.03 | InChI=1S/C17H25NO4S/c1-11(2)8-13(10-23)16(19)18-15(17(20)21)9-12-4-6-14(22-3)7-5-12/h4-7,11,13,15,23H,8-10H2,1-3H3,(H,18,19)(H,20,21)/t13-,15+/m1/s1 |
InChIKey | InChI | 1.03 | PRPWYZNFKBFGFI-HIFRSBDPSA-N |