| Canonical Smiles | COC(=O)C(CCSC)NC(=O)C1=C(C=C(C=C1)NCC(CS)N)C2=CC=CC=C2.C(=O)(C(F)(F)F)O |
|---|---|
| IUPAC Name | methyl (2S)-2-[[4-[[(2R)-2-amino-3-sulfanylpropyl]amino]-2-phenylbenzoyl]amino]-4-methylsulfanylbutanoate;2,2,2-trifluoroacetic acid |
| InChIKey | GJEFFRDWFVSCOJ-PXPMWPIZSA-N |
| INCHI | 1S/C22H29N3O3S2.C2HF3O2/c1-28-22(27)20(10-11-30-2)25-21(26)18-9-8-17(24-13-16(23)14-29)12-19(18)15-6-4-3-5-7-15;3-2(4,5)1(6)7/h3-9,12,16,20,24,29H,10-11,13-14,23H2,1-2H3,(H,25,26);(H,6,7)/t16-,20+;/m1./s1 |
| Isomeric SMILES | COC(=O)[C@H](CCSC)NC(=O)C1=C(C=C(C=C1)NC[C@H](CS)N)C2=CC=CC=C2.C(=O)(C(F)(F)F)O |
| PubChem CID | 71311821 |
| Molecular Weight | 561.64 |
Comprehensive hazard, handling, storage, and regulatory compliance document.
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View spec sheet →Taxonomy Tree
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic acids and derivatives |
| Class | Carboxylic acids and derivatives |
| Subclass | Amino acids, peptides, and analogues |
| Intermediate Tree Nodes | Amino acids and derivatives - Alpha amino acids and derivatives |
| Direct Parent | Methionine and derivatives |
| Alternative Parents | Alpha amino acid esters Hippuric acids and derivatives N-acyl-alpha amino acids and derivatives Biphenyls and derivatives Aminobenzamides Aniline and substituted anilines Benzoyl derivatives Phenylalkylamines Fatty acid esters Secondary alkylarylamines Methyl esters Alpha-halocarboxylic acids Secondary carboxylic acid amides Sulfenyl compounds Dialkylthioethers Carboxylic acids Alkylthiols Monocarboxylic acids and derivatives Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Organofluorides Organic oxides |
| Molecular Framework | Not available |
| Substituents | Methionine or derivatives - Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Biphenyl - Aminobenzamide - Aminobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenylalkylamine - Aniline or substituted anilines - Benzoyl - Fatty acid ester - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Alpha-halocarboxylic acid - Alpha-halocarboxylic acid or derivatives - Methyl ester - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxamide group - Secondary amine - Dialkylthioether - Thioether - Monocarboxylic acid or derivatives - Alkylthiol - Sulfenyl compound - Carboxylic acid - Organosulfur compound - Carbonyl group - Primary aliphatic amine - Organohalogen compound - Alkyl halide - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Primary amine - Organooxygen compound - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as methionine and derivatives. These are compounds containing methionine or a derivative thereof resulting from reaction of methionine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. |
| External Descriptors | Not available |
| Solubility | Solvent:water, Max Conc. mg/mL: 2.81, Max Conc. mM: 5 |
|---|---|
| Molecular Weight | 561.600 g/mol |
| XLogP3 | |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 12 |
| Exact Mass | 561.158 Da |
| Monoisotopic Mass | 561.158 Da |
| Topological Polar Surface Area | 157.000 Ų |
| Heavy Atom Count | 37 |
| Formal Charge | 0 |
| Complexity | 615.000 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| The total count of all stereochemical bonds | 0 |
| Covalently-Bonded Unit Count | 2 |
